15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

C49H29N3S — CID 156514683

IUPAC15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc2)n31
InChIInChI=1S/C49H29N3S/c1-4-12-36-28-47-40(25-33(36)9-1)41-29-45(52-46-27-35-11-3-2-10-34(35)26-42(46)50-49(52)48(41)53-47)32-19-17-30(18-20-32)31-21-23-37(24-22-31)51-43-15-7-5-13-38(43)39-14-6-8-16-44(39)51/h1-29H
InChIKeyWAPUBRWIHZRCNF-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.59
Rot. Bonds3

About 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (PubChem CID 156514683) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
PubChem CID156514683
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc2)n31
InChIInChI=1S/C49H29N3S/c1-4-12-36-28-47-40(25-33(36)9-1)41-29-45(52-46-27-35-11-3-2-10-34(35)26-42(46)50-49(52)48(41)53-47)32-19-17-30(18-20-32)31-21-23-37(24-22-31)51-43-15-7-5-13-38(43)39-14-6-8-16-44(39)51/h1-29H
InChIKeyWAPUBRWIHZRCNF-UHFFFAOYSA-N
XLogP13.59
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene with MolForge

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Related Compounds

12-[4-[4-[4-(9-phenylcarbazol-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 156515291
11-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515028
15-(4-dibenzothiophen-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514900
15-(4-benzo[h]quinolin-6-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514666
15-(4-dibenzofuran-4-ylphenyl)-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156514867
16-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-1-yl]phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
CID 156514874
12-(4-phenanthridin-3-ylphenyl)-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(24),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 156515303
16-[4-(4-triphenylen-2-ylphenyl)phenyl]-3-thia-17,28-diazaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.020,25]octacosa-1(28),2(14),4(13),5,7,9,11,15,18,20,22,24,26-tridecaene
CID 156514732
15-[4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-yl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 156515177
11-[4-[4-(4-benzo[h]quinolin-6-ylphenyl)naphthalen-1-yl]phenyl]-24-thia-3,10-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,11,14,16,18,20,22-undecaene
CID 156515032
3-(4-benzo[h]quinolin-6-ylphenyl)-12-thia-2,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.018,27.020,25]octacosa-1(28),3,5(13),6,8,10,14,16,18,20,22,24,26-tridecaene
CID 156514824
16-[4-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.022,27]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21(30),22,24,26,28-pentadecaene
CID 156514716

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The IUPAC name of 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (CID 156514683) is 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is c1ccc2cc3c(cc2c1)nc1c2sc4cc5ccccc5cc4c2cc(-c2ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc2)n31.
What is the InChIKey of 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
The InChIKey is WAPUBRWIHZRCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-4-12-36-28-47-40(25-33(36)9-1)41-29-45(52-46-27-35-11-3-2-10-34(35)26-42(46)50-49(52)48(41)53-47)32-19-17-30(18-20-32)31-21-23-37(24-22-31)51-43-15-7-5-13-38(43)39-14-6-8-16-44(39)51/h1-29H.
What are the key properties of 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?
15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene has a molecular weight of 691.86 g/mol, XLogP of 13.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(4-carbazol-9-ylphenyl)phenyl]-28-thia-3,14-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 156514683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).