6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene

C41H29NS — CID 163655496

IUPAC6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene
SMILESC=C(C)c1ccccc1C1Cc2ccccc2-c2c1ccc1c2sc2c1ccc1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C41H29NS/c1-25(2)28-15-8-9-17-30(28)35-24-26-12-6-7-16-29(26)38-31(35)20-21-32-33-22-23-37-39(41(33)43-40(32)38)34-18-10-11-19-36(34)42(37)27-13-4-3-5-14-27/h3-23,35H,1,24H2,2H3
InChIKeyIPWNPRKZCXARJE-UHFFFAOYSA-N
MW567.76 g/mol
LogP11.54
Rot. Bonds3

About 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene

6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene (PubChem CID 163655496) has the molecular formula C41H29NS and a molecular weight of 567.76 g/mol. Its IUPAC name is 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene.

Molecular Properties

Compound Name6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene
PubChem CID163655496
Molecular FormulaC41H29NS
Molecular Weight567.76 g/mol
Exact Mass567.20
IUPAC Name6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene
SMILESC=C(C)c1ccccc1C1Cc2ccccc2-c2c1ccc1c2sc2c1ccc1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C41H29NS/c1-25(2)28-15-8-9-17-30(28)35-24-26-12-6-7-16-29(26)38-31(35)20-21-32-33-22-23-37-39(41(33)43-40(32)38)34-18-10-11-19-36(34)42(37)27-13-4-3-5-14-27/h3-23,35H,1,24H2,2H3
InChIKeyIPWNPRKZCXARJE-UHFFFAOYSA-N
XLogP11.54
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.76
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene with MolForge

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Related Compounds

6-phenyl-24-(9-phenylcarbazol-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 118391181
6,24-bis(4-carbazol-9-ylphenyl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736430
6,24-bis(9-phenylcarbazol-2-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736429
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122434437
1-(7,8-dihydrobenzo[c]phenanthren-7-yl)-N-[2-[1-(9-phenylcarbazol-3-yl)ethenyl]-1-benzothiophen-3-yl]ethanimine
CID 163951980
(Z)-but-2-ene;4-phenyl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 145021121
3-(10-dibenzofuran-1-yl-9,10-dihydrophenanthren-3-yl)-9-phenylcarbazole
CID 167289243
11-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 146541392
5-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 170393989
9-[2-methyl-6-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)phenyl]carbazole-3-carbonitrile
CID 167057857
9-phenyl-14-prop-1-en-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 142355826

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene?
The IUPAC name of 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene (CID 163655496) is 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene.
What is the SMILES notation for 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene?
The canonical SMILES for 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene is C=C(C)c1ccccc1C1Cc2ccccc2-c2c1ccc1c2sc2c1ccc1c2c2ccccc2n1-c1ccccc1.
What is the InChIKey of 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene?
The InChIKey is IPWNPRKZCXARJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29NS/c1-25(2)28-15-8-9-17-30(28)35-24-26-12-6-7-16-29(26)38-31(35)20-21-32-33-22-23-37-39(41(33)43-40(32)38)34-18-10-11-19-36(34)42(37)27-13-4-3-5-14-27/h3-23,35H,1,24H2,2H3.
What are the key properties of 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene?
6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene has a molecular weight of 567.76 g/mol, XLogP of 11.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-25-(2-prop-1-en-2-ylphenyl)-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,27-dodecaene is sourced from PubChem (CID 163655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).