(4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine

C58H52N6 — CID 170093814

IUPAC(4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine
SMILESCC1CC=CC2=c3ccccc3=C(C3=C[C@H](C4=NC(c5ccc(-c6ccc[nH]6)cc5)N=C(c5ccc(C6C=CC=CN6C)cc5)N4)CC(c4ccc(-c5ccccc5)cc4)=C3)N[C@@]21C
InChIInChI=1S/C58H52N6/c1-38-13-11-18-51-49-16-7-8-17-50(49)54(63-58(38,51)2)47-35-46(41-23-21-40(22-24-41)39-14-5-4-6-15-39)36-48(37-47)57-61-55(44-29-25-42(26-30-44)52-19-12-33-59-52)60-56(62-57)45-31-27-43(28-32-45)53-20-9-10-34-64(53)3/h4-12,14-35,37-38,48,53,55,59,63H,13,36H2,1-3H3,(H,60,61,62)/t38?,48-,53?,55?,58-/m1/s1
InChIKeyJBMFDEBNGVQCRR-OFRCNINPSA-N
MW833.10 g/mol
LogP10.80
Rot. Bonds8

About (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine

(4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine (PubChem CID 170093814) has the molecular formula C58H52N6 and a molecular weight of 833.10 g/mol. Its IUPAC name is (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine.

Molecular Properties

Compound Name(4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine
PubChem CID170093814
Molecular FormulaC58H52N6
Molecular Weight833.10 g/mol
Exact Mass832.43
IUPAC Name(4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine
SMILESCC1CC=CC2=c3ccccc3=C(C3=C[C@H](C4=NC(c5ccc(-c6ccc[nH]6)cc5)N=C(c5ccc(C6C=CC=CN6C)cc5)N4)CC(c4ccc(-c5ccccc5)cc4)=C3)N[C@@]21C
InChIInChI=1S/C58H52N6/c1-38-13-11-18-51-49-16-7-8-17-50(49)54(63-58(38,51)2)47-35-46(41-23-21-40(22-24-41)39-14-5-4-6-15-39)36-48(37-47)57-61-55(44-29-25-42(26-30-44)52-19-12-33-59-52)60-56(62-57)45-31-27-43(28-32-45)53-20-9-10-34-64(53)3/h4-12,14-35,37-38,48,53,55,59,63H,13,36H2,1-3H3,(H,60,61,62)/t38?,48-,53?,55?,58-/m1/s1
InChIKeyJBMFDEBNGVQCRR-OFRCNINPSA-N
XLogP10.80
TPSA67.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.10
LogP ≤ 510.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine with MolForge

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Related Compounds

5-[3-[2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 144947118
2-cyclohexa-2,4-dien-1-yl-6-[3-(1-methyl-2H-pyridin-6-yl)-5-pyrrol-1-ium-2-ylphenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 170228614
2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129197599
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-[11,11-dimethyl-2-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzo[b]fluoren-5-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 167196515
9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
CID 144964110
4-cyclohexa-1,3-dien-1-yl-2-[4-(6-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 139525718
11-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]indolo[2,1-b][1,3]benzoxazole
CID 161208198
2-[3-[3-[9-[3-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-10,10-dimethyl-4a,9a-dihydroanthracen-9-yl]phenyl]phenyl]-4-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazine
CID 123630226
4-[5-(4-cyanocyclohexa-1,3-dien-1-yl)-3-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-5-phenyl-1,4-dihydropyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]benzonitrile
CID 139525742
7-carbazol-9-yl-1-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
CID 166801783
12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166915678

Frequently Asked Questions

What is the IUPAC name of (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine?
The IUPAC name of (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine (CID 170093814) is (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine.
What is the SMILES notation for (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine?
The canonical SMILES for (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine is CC1CC=CC2=c3ccccc3=C(C3=C[C@H](C4=NC(c5ccc(-c6ccc[nH]6)cc5)N=C(c5ccc(C6C=CC=CN6C)cc5)N4)CC(c4ccc(-c5ccccc5)cc4)=C3)N[C@@]21C.
What is the InChIKey of (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine?
The InChIKey is JBMFDEBNGVQCRR-OFRCNINPSA-N. The full InChI is InChI=1S/C58H52N6/c1-38-13-11-18-51-49-16-7-8-17-50(49)54(63-58(38,51)2)47-35-46(41-23-21-40(22-24-41)39-14-5-4-6-15-39)36-48(37-47)57-61-55(44-29-25-42(26-30-44)52-19-12-33-59-52)60-56(62-57)45-31-27-43(28-32-45)53-20-9-10-34-64(53)3/h4-12,14-35,37-38,48,53,55,59,63H,13,36H2,1-3H3,(H,60,61,62)/t38?,48-,53?,55?,58-/m1/s1.
What are the key properties of (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine?
(4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine has a molecular weight of 833.10 g/mol, XLogP of 10.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4,4a-dimethyl-6-[(3R)-3-[6-[4-(1-methyl-2H-pyridin-2-yl)phenyl]-4-[4-(1H-pyrrol-2-yl)phenyl]-1,4-dihydro-1,3,5-triazin-2-yl]-5-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]-4,5-dihydro-3H-phenanthridine is sourced from PubChem (CID 170093814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).