7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole

C44H28N2S — CID 169060935

IUPAC7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6c7ccccc7c7cccc8sc5c6c87)n4)c3cc21
InChIInChI=1S/C44H28N2S/c1-44(2)34-16-7-5-13-27(34)32-23-33-28-14-6-8-18-37(28)46(38(33)24-35(32)44)40-20-10-17-36(45-40)31-22-21-30-26-12-4-3-11-25(26)29-15-9-19-39-41(29)42(30)43(31)47-39/h3-24H,1-2H3
InChIKeyPXAXELMCXYSRRX-UHFFFAOYSA-N
MW616.79 g/mol
LogP12.26
Rot. Bonds2

About 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole

7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole (PubChem CID 169060935) has the molecular formula C44H28N2S and a molecular weight of 616.79 g/mol. Its IUPAC name is 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole.

Molecular Properties

Compound Name7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole
PubChem CID169060935
Molecular FormulaC44H28N2S
Molecular Weight616.79 g/mol
Exact Mass616.20
IUPAC Name7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6c7ccccc7c7cccc8sc5c6c87)n4)c3cc21
InChIInChI=1S/C44H28N2S/c1-44(2)34-16-7-5-13-27(34)32-23-33-28-14-6-8-18-37(28)46(38(33)24-35(32)44)40-20-10-17-36(45-40)31-22-21-30-26-12-4-3-11-25(26)29-15-9-19-39-41(29)42(30)43(31)47-39/h3-24H,1-2H3
InChIKeyPXAXELMCXYSRRX-UHFFFAOYSA-N
XLogP12.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.79
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole with MolForge

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Related Compounds

7,7-dimethyl-5-[6-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole
CID 134427149
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)-6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-2-amine
CID 169060781
5-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 118888370
7,7-dimethyl-5-(8-methylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 155130310
5-(6-dibenzothiophen-1-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 146533076
9-[6-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]carbazole
CID 67678292
N,N-bis(9,9-dimethylfluoren-2-yl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-amine
CID 169060611
5-[6-(2-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 118335098
7,7-dimethyl-5-[4-phenyl-6-(4-phenylphenyl)-2-pyridinyl]indeno[2,1-b]carbazole
CID 130209425
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
5-[4-dibenzothiophen-1-yl-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 130327255
5-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 165166124

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole?
The IUPAC name of 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole (CID 169060935) is 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole.
What is the SMILES notation for 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole?
The canonical SMILES for 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5ccc6c7ccccc7c7cccc8sc5c6c87)n4)c3cc21.
What is the InChIKey of 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole?
The InChIKey is PXAXELMCXYSRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S/c1-44(2)34-16-7-5-13-27(34)32-23-33-28-14-6-8-18-37(28)46(38(33)24-35(32)44)40-20-10-17-36(45-40)31-22-21-30-26-12-4-3-11-25(26)29-15-9-19-39-41(29)42(30)43(31)47-39/h3-24H,1-2H3.
What are the key properties of 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole?
7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole has a molecular weight of 616.79 g/mol, XLogP of 12.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-[6-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)-2-pyridinyl]indeno[2,1-b]carbazole is sourced from PubChem (CID 169060935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).