12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole

C39H29N5S — CID 129175947

IUPAC12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2ccncc2N2c3cncnc3C(C)(C)c3cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc1c32
InChIInChI=1S/C39H29N5S/c1-38(2)27-15-16-40-19-31(27)44-32-20-41-21-42-37(32)39(3,4)29-18-22(17-28(38)35(29)44)43-30-11-7-5-9-23(30)25-13-14-26-24-10-6-8-12-33(24)45-36(26)34(25)43/h5-21H,1-4H3
InChIKeyAYGGLAIUAYYPPB-UHFFFAOYSA-N
MW599.76 g/mol
LogP10.09
Rot. Bonds1

About 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole

12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 129175947) has the molecular formula C39H29N5S and a molecular weight of 599.76 g/mol. Its IUPAC name is 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID129175947
Molecular FormulaC39H29N5S
Molecular Weight599.76 g/mol
Exact Mass599.21
IUPAC Name12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESCC1(C)c2ccncc2N2c3cncnc3C(C)(C)c3cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc1c32
InChIInChI=1S/C39H29N5S/c1-38(2)27-15-16-40-19-31(27)44-32-20-41-21-42-37(32)39(3,4)29-18-22(17-28(38)35(29)44)43-30-11-7-5-9-23(30)25-13-14-26-24-10-6-8-12-33(24)45-36(26)34(25)43/h5-21H,1-4H3
InChIKeyAYGGLAIUAYYPPB-UHFFFAOYSA-N
XLogP10.09
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(9,9-dimethylacridin-10-yl)pyridine-2-carbonitrile
CID 177251510
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
20-dibenzothiophen-4-yl-9-thia-4,6,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138640080
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
4-carbazol-9-yl-8,8-dimethyl-15-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene;5-carbazol-9-yl-8,8-dimethyl-15-pyridin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene;5-dibenzothiophen-4-yl-8,8-dimethyl-15-phenyl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene;5-dibenzothiophen-4-yl-8,8-dimethyl-15-pyridin-4-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
CID 158685922
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170407101
12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
CID 118502908
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole
CID 135178433
22,22-dimethyl-15-phenyl-3-pyridin-2-yl-24-thia-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),16,18,20-decaene
CID 118602624
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-isocyano-3,6-dipyridin-3-ylbenzonitrile
CID 166057188

Frequently Asked Questions

What is the IUPAC name of 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole (CID 129175947) is 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole is CC1(C)c2ccncc2N2c3cncnc3C(C)(C)c3cc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc1c32.
What is the InChIKey of 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is AYGGLAIUAYYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N5S/c1-38(2)27-15-16-40-19-31(27)44-32-20-41-21-42-37(32)39(3,4)29-18-22(17-28(38)35(29)44)43-30-11-7-5-9-23(30)25-13-14-26-24-10-6-8-12-33(24)45-36(26)34(25)43/h5-21H,1-4H3.
What are the key properties of 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 599.76 g/mol, XLogP of 10.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(8,8,14,14-tetramethyl-1,4,6,18-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 129175947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).