12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C44H27NS — CID 121246467

IUPAC12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C44H27NS/c1-2-11-28(12-3-1)38-27-40-43(36-17-7-6-15-34(36)38)42-32-14-5-4-13-29(32)23-26-39(42)45(40)31-24-21-30(22-25-31)33-18-10-19-37-35-16-8-9-20-41(35)46-44(33)37/h1-27H
InChIKeyHQUBWWVMKLHGOG-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.79
Rot. Bonds3

About 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 121246467) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID121246467
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC Name12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C44H27NS/c1-2-11-28(12-3-1)38-27-40-43(36-17-7-6-15-34(36)38)42-32-14-5-4-13-29(32)23-26-39(42)45(40)31-24-21-30(22-25-31)33-18-10-19-37-35-16-8-9-20-41(35)46-44(33)37/h1-27H
InChIKeyHQUBWWVMKLHGOG-UHFFFAOYSA-N
XLogP12.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
9-(4-dibenzothiophen-4-ylphenyl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 126580112
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156604
9-dibenzothiophen-2-yl-12-[4-[3-[4-(3-phenylphenyl)phenyl]quinoxalin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149748
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
9-(4-phenanthren-9-ylphenyl)-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 142597967
7-(4-dibenzothiophen-4-ylphenyl)-5-(4-phenanthren-9-ylphenyl)indolo[2,3-b]carbazole
CID 126579960
9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122464
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-6-naphthalen-2-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 160992916
4-[9-(4-dibenzothiophen-4-ylphenyl)-6-phenylcarbazol-3-yl]-N,N-diphenylaniline
CID 90131943
N-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;5-([1]benzothiolo[3,2-c]carbazol-5-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;4-(4-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline;N,N-diphenyl-5-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[3,2-c]carbazol-2-amine
CID 158348435
12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenylpyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 161367410

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 121246467) is 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc3c(c4ccccc24)c2c4ccccc4ccc2n3-c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is HQUBWWVMKLHGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-11-28(12-3-1)38-27-40-43(36-17-7-6-15-34(36)38)42-32-14-5-4-13-29(32)23-26-39(42)45(40)31-24-21-30(22-25-31)33-18-10-19-37-35-16-8-9-20-41(35)46-44(33)37/h1-27H.
What are the key properties of 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 601.77 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 121246467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).