12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene

C40H23NS — CID 148604778

IUPAC12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)sc2ccc3c5cc6ccccc6cc5c5ccccc5c3c24)cc1
InChIInChI=1S/C40H23NS/c1-2-12-26(13-3-1)41-35-17-9-8-15-28(35)33-22-34-38(23-36(33)41)42-37-19-18-30-32-21-25-11-5-4-10-24(25)20-31(32)27-14-6-7-16-29(27)39(30)40(34)37/h1-23H
InChIKeyNDEQFDOQBYEOLY-UHFFFAOYSA-N
MW549.70 g/mol
LogP11.76
Rot. Bonds1

About 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene

12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene (PubChem CID 148604778) has the molecular formula C40H23NS and a molecular weight of 549.70 g/mol. Its IUPAC name is 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

Compound Name12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene
PubChem CID148604778
Molecular FormulaC40H23NS
Molecular Weight549.70 g/mol
Exact Mass549.16
IUPAC Name12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)sc2ccc3c5cc6ccccc6cc5c5ccccc5c3c24)cc1
InChIInChI=1S/C40H23NS/c1-2-12-26(13-3-1)41-35-17-9-8-15-28(35)33-22-34-38(23-36(33)41)42-37-19-18-30-32-21-25-11-5-4-10-24(25)20-31(32)27-14-6-7-16-29(27)39(30)40(34)37/h1-23H
InChIKeyNDEQFDOQBYEOLY-UHFFFAOYSA-N
XLogP11.76
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.70
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene with MolForge

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Related Compounds

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22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
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10-dibenzothiophen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324812
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3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 122466084
16-(3-carbazol-9-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
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CID 154595823
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene?
The IUPAC name of 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene (CID 148604778) is 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene.
What is the SMILES notation for 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene?
The canonical SMILES for 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2ccc3c5cc6ccccc6cc5c5ccccc5c3c24)cc1.
What is the InChIKey of 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene?
The InChIKey is NDEQFDOQBYEOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NS/c1-2-12-26(13-3-1)41-35-17-9-8-15-28(35)33-22-34-38(23-36(33)41)42-37-19-18-30-32-21-25-11-5-4-10-24(25)20-31(32)27-14-6-7-16-29(27)39(30)40(34)37/h1-23H.
What are the key properties of 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene?
12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene has a molecular weight of 549.70 g/mol, XLogP of 11.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-16-thia-12-azanonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.023,28.031,36]hexatriaconta-1(20),2(17),3(15),4,6,8,10,13,18,21,23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 148604778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).