(5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine

C84H112BrCl3N6 — CID 163541309

IUPAC(5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(-c6nc(Cl)nc(-c7ccccc7)n6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.Clc1nc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C42H56ClN3.C33H51Br.C9H5Cl2N3/c1-27(2)10-9-11-28(3)35-20-21-36-34-19-18-33-26-32(22-24-41(33,4)37(34)23-25-42(35,36)5)29-14-16-31(17-15-29)39-44-38(45-40(43)46-39)30-12-7-6-8-13-30;1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-26-21-25(24-9-12-27(34)13-10-24)17-19-32(26,4)31(28)18-20-33(29,30)5;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h6-8,12-17,27-28,32-37H,9-11,18-26H2,1-5H3;9-10,12-13,22-23,25-26,28-31H,6-8,11,14-21H2,1-5H3;1-5H/t28-,32?,33+,34+,35-,36+,37+,41+,42-;23-,25?,26+,28+,29-,30+,31+,32+,33-;/m11./s1
InChIKeyFBHPZQRJEHJAJA-NPIIATMJSA-N
MW1392.12 g/mol
LogP25.56
Rot. Bonds15

About (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine

(5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine (PubChem CID 163541309) has the molecular formula C84H112BrCl3N6 and a molecular weight of 1392.12 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine
PubChem CID163541309
Molecular FormulaC84H112BrCl3N6
Molecular Weight1392.12 g/mol
Exact Mass1388.72
IUPAC Name(5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(-c6nc(Cl)nc(-c7ccccc7)n6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.Clc1nc(Cl)nc(-c2ccccc2)n1
InChIInChI=1S/C42H56ClN3.C33H51Br.C9H5Cl2N3/c1-27(2)10-9-11-28(3)35-20-21-36-34-19-18-33-26-32(22-24-41(33,4)37(34)23-25-42(35,36)5)29-14-16-31(17-15-29)39-44-38(45-40(43)46-39)30-12-7-6-8-13-30;1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-26-21-25(24-9-12-27(34)13-10-24)17-19-32(26,4)31(28)18-20-33(29,30)5;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h6-8,12-17,27-28,32-37H,9-11,18-26H2,1-5H3;9-10,12-13,22-23,25-26,28-31H,6-8,11,14-21H2,1-5H3;1-5H/t28-,32?,33+,34+,35-,36+,37+,41+,42-;23-,25?,26+,28+,29-,30+,31+,32+,33-;/m11./s1
InChIKeyFBHPZQRJEHJAJA-NPIIATMJSA-N
XLogP25.56
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.12
LogP ≤ 525.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

(5S,8R,9S,10S,13R,14S,17R)-3-(4-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162483817
12'-[4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 135258950
2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;3-[9-[4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole;9-phenyl-3-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]carbazole
CID 163788585
CID 11051395
CID 11051395
(3R,5S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 2780732
(3S,10S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 71090883
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638
5-[4-[4-[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindeno[1,2-b]carbazole
CID 166852252
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 11070582
(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 23253081
[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10746095
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine?
The IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine (CID 163541309) is (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine?
The canonical SMILES for (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(-c6nc(Cl)nc(-c7ccccc7)n6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(c5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.Clc1nc(Cl)nc(-c2ccccc2)n1.
What is the InChIKey of (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine?
The InChIKey is FBHPZQRJEHJAJA-NPIIATMJSA-N. The full InChI is InChI=1S/C42H56ClN3.C33H51Br.C9H5Cl2N3/c1-27(2)10-9-11-28(3)35-20-21-36-34-19-18-33-26-32(22-24-41(33,4)37(34)23-25-42(35,36)5)29-14-16-31(17-15-29)39-44-38(45-40(43)46-39)30-12-7-6-8-13-30;1-22(2)7-6-8-23(3)29-15-16-30-28-14-11-26-21-25(24-9-12-27(34)13-10-24)17-19-32(26,4)31(28)18-20-33(29,30)5;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h6-8,12-17,27-28,32-37H,9-11,18-26H2,1-5H3;9-10,12-13,22-23,25-26,28-31H,6-8,11,14-21H2,1-5H3;1-5H/t28-,32?,33+,34+,35-,36+,37+,41+,42-;23-,25?,26+,28+,29-,30+,31+,32+,33-;/m11./s1.
What are the key properties of (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine?
(5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine has a molecular weight of 1392.12 g/mol, XLogP of 25.56, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S,17R)-3-(4-bromophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;2-chloro-4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163541309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).