9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C40H23NS — CID 118361191

IUPAC9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc2c(c1)ccc1c3cc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)ccc3sc21
InChIInChI=1S/C40H23NS/c1-3-11-27-24(9-1)18-21-33-37(27)29-13-5-6-14-30(29)39-38(33)32-15-7-8-16-35(32)41(39)26-19-22-36-34(23-26)31-20-17-25-10-2-4-12-28(25)40(31)42-36/h1-23H
InChIKeyADKOVDQQEHTILV-UHFFFAOYSA-N
MW549.70 g/mol
LogP11.76
Rot. Bonds1

About 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 118361191) has the molecular formula C40H23NS and a molecular weight of 549.70 g/mol. Its IUPAC name is 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID118361191
Molecular FormulaC40H23NS
Molecular Weight549.70 g/mol
Exact Mass549.16
IUPAC Name9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1ccc2c(c1)ccc1c3cc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)ccc3sc21
InChIInChI=1S/C40H23NS/c1-3-11-27-24(9-1)18-21-33-37(27)29-13-5-6-14-30(29)39-38(33)32-15-7-8-16-35(32)41(39)26-19-22-36-34(23-26)31-20-17-25-10-2-4-12-28(25)40(31)42-36/h1-23H
InChIKeyADKOVDQQEHTILV-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_3', 'substructure': 'N/A'}

Analyze 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene with MolForge

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Related Compounds

9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737970
7-carbazol-9-yl-23-phenyl-3-thia-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 118545733
12-dibenzothiophen-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118488623
9-(4-methylphenyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361283
9-dibenzofuran-2-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;12-dibenzofuran-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;24-dibenzofuran-2-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 158056542
9-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361343
24-[6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)naphthalen-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129038150
9-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361345
3-naphtho[2,1-b][1]benzofuran-10-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 118361136
9-(3-phenylphenyl)-18-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 134184292
12-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-5-naphthalen-1-yl-9-phenylindolo[3,2-c]carbazole
CID 146532925
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328689

Frequently Asked Questions

What is the IUPAC name of 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 118361191) is 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1ccc2c(c1)ccc1c3cc(-n4c5ccccc5c5c6ccc7ccccc7c6c6ccccc6c54)ccc3sc21.
What is the InChIKey of 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is ADKOVDQQEHTILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NS/c1-3-11-27-24(9-1)18-21-33-37(27)29-13-5-6-14-30(29)39-38(33)32-15-7-8-16-35(32)41(39)26-19-22-36-34(23-26)31-20-17-25-10-2-4-12-28(25)40(31)42-36/h1-23H.
What are the key properties of 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene 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 9-naphtho[1,2-b][1]benzothiol-8-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 118361191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).