11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene

C45H30N2S2 — CID 134175779

IUPAC11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c3cc21)Sc1ccccc1S5
InChIInChI=1S/C45H30N2S2/c1-45(2)35-16-8-6-14-29(35)32-25-34-31-21-23-42-44(49-41-19-11-10-18-40(41)48-42)43(31)47(39(34)26-36(32)45)28-20-22-38-33(24-28)30-15-7-9-17-37(30)46(38)27-12-4-3-5-13-27/h3-26H,1-2H3
InChIKeyQELFWKCKTUPENE-UHFFFAOYSA-N
MW662.88 g/mol
LogP12.80
Rot. Bonds2

About 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene

11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene (PubChem CID 134175779) has the molecular formula C45H30N2S2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene.

Molecular Properties

Compound Name11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
PubChem CID134175779
Molecular FormulaC45H30N2S2
Molecular Weight662.88 g/mol
Exact Mass662.19
IUPAC Name11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c3cc21)Sc1ccccc1S5
InChIInChI=1S/C45H30N2S2/c1-45(2)35-16-8-6-14-29(35)32-25-34-31-21-23-42-44(49-41-19-11-10-18-40(41)48-42)43(31)47(39(34)26-36(32)45)28-20-22-38-33(24-28)30-15-7-9-17-37(30)46(38)27-12-4-3-5-13-27/h3-26H,1-2H3
InChIKeyQELFWKCKTUPENE-UHFFFAOYSA-N
XLogP12.80
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene with MolForge

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Related Compounds

2-carbazol-9-yl-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 139504500
5-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 90057414
7,7-dimethyl-5-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 89472164
4-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 134175774
N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
CID 134175764
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
15-[4-(11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaen-15-yl)phenyl]-11,11-dimethyl-25-phenyl-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene
CID 89492388
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene
CID 134175588
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;7,7-dimethyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indeno[2,1-b]carbazole;11-phenyl-12-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 160662276
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
30,30-dimethyl-5-(9-phenylcarbazol-2-yl)-5-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
CID 118361045

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
The IUPAC name of 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene (CID 134175779) is 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene.
What is the SMILES notation for 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
The canonical SMILES for 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene is CC1(C)c2ccccc2-c2cc3c4ccc5c(c4n(-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)c3cc21)Sc1ccccc1S5.
What is the InChIKey of 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
The InChIKey is QELFWKCKTUPENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S2/c1-45(2)35-16-8-6-14-29(35)32-25-34-31-21-23-42-44(49-41-19-11-10-18-40(41)48-42)43(31)47(39(34)26-36(32)45)28-20-22-38-33(24-28)30-15-7-9-17-37(30)46(38)27-12-4-3-5-13-27/h3-26H,1-2H3.
What are the key properties of 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene has a molecular weight of 662.88 g/mol, XLogP of 12.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene is sourced from PubChem (CID 134175779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).