11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C39H27NS — CID 145370428

IUPAC11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1cc(-c1ccc3sc4ccccc4c3c1)c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C39H27NS/c1-39(2)31-17-9-6-15-27(31)36-32(39)23-29(24-20-21-35-30(22-24)26-14-8-11-19-34(26)41-35)38-37(36)28-16-7-10-18-33(28)40(38)25-12-4-3-5-13-25/h3-23H,1-2H3
InChIKeyMMPZXRIKWAZBRZ-UHFFFAOYSA-N
MW541.72 g/mol
LogP11.12
Rot. Bonds2

About 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 145370428) has the molecular formula C39H27NS and a molecular weight of 541.72 g/mol. Its IUPAC name is 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID145370428
Molecular FormulaC39H27NS
Molecular Weight541.72 g/mol
Exact Mass541.19
IUPAC Name11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1cc(-c1ccc3sc4ccccc4c3c1)c1c2c2ccccc2n1-c1ccccc1
InChIInChI=1S/C39H27NS/c1-39(2)31-17-9-6-15-27(31)36-32(39)23-29(24-20-21-35-30(22-24)26-14-8-11-19-34(26)41-35)38-37(36)28-16-7-10-18-33(28)40(38)25-12-4-3-5-13-25/h3-23H,1-2H3
InChIKeyMMPZXRIKWAZBRZ-UHFFFAOYSA-N
XLogP11.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

14,14-dimethyl-9-phenyl-11-[9-(4-phenylphenyl)carbazol-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 145370486
7-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122599828
25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 118634488
7,7-dimethyl-5-phenyl-2-[9-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl]indeno[2,1-b]carbazole
CID 134516493
N,N-bis(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)dibenzothiophen-1-amine
CID 138484969
4-[7-[8-(5-carbazol-9-yl-9,9-dimethylfluoren-2-yl)dibenzothiophen-2-yl]-9,9-dimethylfluoren-4-yl]-9-phenylcarbazole
CID 118262649
4-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 121244792
9-[4-(9,9-dimethylfluoren-4-yl)phenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;9,16-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene;3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole;2-[2-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene;5-(7-phenylnaphthalen-2-yl)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 159653357
9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634732
12-(4-dibenzothiophen-2-ylquinazolin-2-yl)-7,7-dimethylindeno[1,2-a]carbazole
CID 71291239
12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530318
18-dibenzothiophen-2-yl-9-phenyl-9,18-diazaheptacyclo[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;18-(9,9-dimethylfluoren-2-yl)-9-phenyl-9,18-diazaheptacyclo[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;9,18-diphenyl-9,18-diazaheptacyclo[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;9-naphthalen-1-yl-18-(4-phenylphenyl)-9,18-diazaheptacyclo[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 159607719

Frequently Asked Questions

What is the IUPAC name of 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 145370428) is 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1cc(-c1ccc3sc4ccccc4c3c1)c1c2c2ccccc2n1-c1ccccc1.
What is the InChIKey of 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is MMPZXRIKWAZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NS/c1-39(2)31-17-9-6-15-27(31)36-32(39)23-29(24-20-21-35-30(22-24)26-14-8-11-19-34(26)41-35)38-37(36)28-16-7-10-18-33(28)40(38)25-12-4-3-5-13-25/h3-23H,1-2H3.
What are the key properties of 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 541.72 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzothiophen-2-yl-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 145370428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).