12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene

C54H40N2S — CID 144661955

IUPAC12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(C5=CC=C6C(C5)C(C)(C)c5cc7c8ccccc8sc7c7c8ccccc8n6c57)cc4)c3cc21
InChIInChI=1S/C54H40N2S/c1-53(2)41-17-9-5-13-34(41)38-28-39-35-14-6-10-18-45(35)55(48(39)30-42(38)53)33-24-21-31(22-25-33)32-23-26-47-43(27-32)54(3,4)44-29-40-36-15-8-12-20-49(36)57-52(40)50-37-16-7-11-19-46(37)56(47)51(44)50/h5-26,28-30,43H,27H2,1-4H3
InChIKeyFSLFDLWUDBIKSV-UHFFFAOYSA-N
MW749.00 g/mol
LogP14.80
Rot. Bonds2

About 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene

12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene (PubChem CID 144661955) has the molecular formula C54H40N2S and a molecular weight of 749.00 g/mol. Its IUPAC name is 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene.

Molecular Properties

Compound Name12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene
PubChem CID144661955
Molecular FormulaC54H40N2S
Molecular Weight749.00 g/mol
Exact Mass748.29
IUPAC Name12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(C5=CC=C6C(C5)C(C)(C)c5cc7c8ccccc8sc7c7c8ccccc8n6c57)cc4)c3cc21
InChIInChI=1S/C54H40N2S/c1-53(2)41-17-9-5-13-34(41)38-28-39-35-14-6-10-18-45(35)55(48(39)30-42(38)53)33-24-21-31(22-25-33)32-23-26-47-43(27-32)54(3,4)44-29-40-36-15-8-12-20-49(36)57-52(40)50-37-16-7-11-19-46(37)56(47)51(44)50/h5-26,28-30,43H,27H2,1-4H3
InChIKeyFSLFDLWUDBIKSV-UHFFFAOYSA-N
XLogP14.80
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.00
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene with MolForge

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Related Compounds

15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492523
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
2-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 118013996
32-(4-dibenzothiophen-2-ylphenyl)-28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527974
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
CID 134516493
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223615
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;7,7-dimethyl-5-phenyl-2-[9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 161187955
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
15-(4-carbazol-9-ylphenyl)-11,11-dimethyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,25,27-tridecaene
CID 163787935
5-[6-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-1-yl)-3-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 90057304
2-[9-[4-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 130264768

Frequently Asked Questions

What is the IUPAC name of 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene?
The IUPAC name of 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene (CID 144661955) is 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene.
What is the SMILES notation for 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene?
The canonical SMILES for 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4ccc(C5=CC=C6C(C5)C(C)(C)c5cc7c8ccccc8sc7c7c8ccccc8n6c57)cc4)c3cc21.
What is the InChIKey of 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene?
The InChIKey is FSLFDLWUDBIKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2S/c1-53(2)41-17-9-5-13-34(41)38-28-39-35-14-6-10-18-45(35)55(48(39)30-42(38)53)33-24-21-31(22-25-33)32-23-26-47-43(27-32)54(3,4)44-29-40-36-15-8-12-20-49(36)57-52(40)50-37-16-7-11-19-46(37)56(47)51(44)50/h5-26,28-30,43H,27H2,1-4H3.
What are the key properties of 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene?
12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene has a molecular weight of 749.00 g/mol, XLogP of 14.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-15,15-dimethyl-25-thia-8-azaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2,4,6,9,11,16(27),17,19,21,23-undecaene is sourced from PubChem (CID 144661955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).