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

C56H36N2S — CID 163953138

IUPACN-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
SMILESc1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccc(-c6ccccc6)cc5)c34)cc2)cc1
InChIInChI=1S/C56H36N2S/c1-3-12-37(13-4-1)39-24-29-43(30-25-39)57(45-33-35-53-49(36-45)47-18-9-10-21-52(47)59-53)51-20-11-19-48-55-50(34-28-42-23-22-41-16-7-8-17-46(41)54(42)55)58(56(48)51)44-31-26-40(27-32-44)38-14-5-2-6-15-38/h1-36H
InChIKeySBBGZTHBMJZWQN-UHFFFAOYSA-N
MW768.99 g/mol
LogP16.26
Rot. Bonds6

About 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

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 (PubChem CID 163953138) has the molecular formula C56H36N2S and a molecular weight of 768.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID163953138
Molecular FormulaC56H36N2S
Molecular Weight768.99 g/mol
Exact Mass768.26
IUPAC NameN-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
SMILESc1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccc(-c6ccccc6)cc5)c34)cc2)cc1
InChIInChI=1S/C56H36N2S/c1-3-12-37(13-4-1)39-24-29-43(30-25-39)57(45-33-35-53-49(36-45)47-18-9-10-21-52(47)59-53)51-20-11-19-48-55-50(34-28-42-23-22-41-16-7-8-17-46(41)54(42)55)58(56(48)51)44-31-26-40(27-32-44)38-14-5-2-6-15-38/h1-36H
InChIKeySBBGZTHBMJZWQN-UHFFFAOYSA-N
XLogP16.26
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 516.26
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-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 with MolForge

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Related Compounds

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
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
N-naphthalen-1-yl-N-[4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)phenyl]dibenzothiophen-2-amine
CID 89448236
N-[3-(4-carbazol-9-ylphenyl)-5-(9-phenylcarbazol-3-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-2-amine
CID 163770597
N-[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)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-benzo[c]carbazol-7-ylphenyl)-N-dibenzothiophen-2-yldibenzothiophen-2-amine
CID 167038184
N-dibenzothiophen-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847666
N-chrysen-1-yl-N-dibenzothiophen-2-yl-9-phenylcarbazol-3-amine
CID 170139043
1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-di(dibenzothiophen-2-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 165046461
N-benzo[c]phenanthren-1-yl-N-dibenzothiophen-3-yl-9-phenylcarbazol-1-amine
CID 167181846
N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-N-naphthalen-1-yltriphenylen-2-amine
CID 90321241
6-dibenzothiophen-2-yl-N-naphthalen-1-yl-N-phenanthren-3-yl-9-phenylcarbazol-2-amine
CID 137493834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(N(c3ccc4sc5ccccc5c4c3)c3cccc4c5c6c(ccc7ccccc76)ccc5n(-c5ccc(-c6ccccc6)cc5)c34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SBBGZTHBMJZWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2S/c1-3-12-37(13-4-1)39-24-29-43(30-25-39)57(45-33-35-53-49(36-45)47-18-9-10-21-52(47)59-53)51-20-11-19-48-55-50(34-28-42-23-22-41-16-7-8-17-46(41)54(42)55)58(56(48)51)44-31-26-40(27-32-44)38-14-5-2-6-15-38/h1-36H.
What are the key properties of 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?
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 has a molecular weight of 768.99 g/mol, XLogP of 16.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163953138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).