N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine

C50H32N2S — CID 163902647

IUPACN-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccccc5)c34)cc2)cc1
InChIInChI=1S/C50H32N2S/c1-3-12-33(13-4-1)34-24-27-38(28-25-34)51(39-29-30-42-41-18-9-10-21-46(41)53-47(42)32-39)45-20-11-19-43-49-44(52(50(43)45)37-15-5-2-6-16-37)31-26-36-23-22-35-14-7-8-17-40(35)48(36)49/h1-32H
InChIKeyQLESGMQPGMWWAN-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.59
Rot. Bonds5

About N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine

N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine (PubChem CID 163902647) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
PubChem CID163902647
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC NameN-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccccc5)c34)cc2)cc1
InChIInChI=1S/C50H32N2S/c1-3-12-33(13-4-1)34-24-27-38(28-25-34)51(39-29-30-42-41-18-9-10-21-46(41)53-47(42)32-39)45-20-11-19-43-49-44(52(50(43)45)37-15-5-2-6-16-37)31-26-36-23-22-35-14-7-8-17-40(35)48(36)49/h1-32H
InChIKeyQLESGMQPGMWWAN-UHFFFAOYSA-N
XLogP14.59
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-N,9-bis(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
CID 163953138
N-benzo[c]phenanthren-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 167181846
N-dibenzothiophen-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847666
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 168781643
N-dibenzothiophen-3-yl-5,9-diphenyl-N-(2-phenylphenyl)carbazol-1-amine
CID 169009865
N-chrysen-6-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 170138393
6-N-[7-(N-naphthalen-1-ylanilino)dibenzothiophen-2-yl]-2-N,2-N,9-triphenyl-6-N-(4-phenylphenyl)carbazole-2,6-diamine
CID 129194367
N-chrysen-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-2-amine
CID 170138992
N-naphtho[2,3-b][1]benzothiol-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 165009845
N-naphthalen-1-yl-N-[3-(9-phenylcarbazol-2-yl)phenyl]dibenzothiophen-3-amine
CID 129085135
4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline
CID 163563409
7-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168781883

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine?
The IUPAC name of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine (CID 163902647) is N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccccc5)c34)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine?
The InChIKey is QLESGMQPGMWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-3-12-33(13-4-1)34-24-27-38(28-25-34)51(39-29-30-42-41-18-9-10-21-46(41)53-47(42)32-39)45-20-11-19-43-49-44(52(50(43)45)37-15-5-2-6-16-37)31-26-36-23-22-35-14-7-8-17-40(35)48(36)49/h1-32H.
What are the key properties of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine?
N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine has a molecular weight of 692.89 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine is sourced from PubChem (CID 163902647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).