N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine

C49H30N2OS — CID 176631678

IUPACN-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C49H30N2OS/c1-3-10-31(11-4-1)32-22-25-37(26-23-32)51(43-16-9-15-41-40-14-7-8-17-44(40)53-48(41)43)38-27-28-39-36(30-38)21-20-33-18-19-34-24-29-42-47(46(34)45(33)39)52-49(50-42)35-12-5-2-6-13-35/h1-30H
InChIKeyLLZHIWGVJJEGGE-UHFFFAOYSA-N
MW694.86 g/mol
LogP14.46
Rot. Bonds5

About N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine

N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine (PubChem CID 176631678) has the molecular formula C49H30N2OS and a molecular weight of 694.86 g/mol. Its IUPAC name is N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine.

Molecular Properties

Compound NameN-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
PubChem CID176631678
Molecular FormulaC49H30N2OS
Molecular Weight694.86 g/mol
Exact Mass694.21
IUPAC NameN-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C49H30N2OS/c1-3-10-31(11-4-1)32-22-25-37(26-23-32)51(43-16-9-15-41-40-14-7-8-17-44(40)53-48(41)43)38-27-28-39-36(30-38)21-20-33-18-19-34-24-29-42-47(46(34)45(33)39)52-49(50-42)35-12-5-2-6-13-35/h1-30H
InChIKeyLLZHIWGVJJEGGE-UHFFFAOYSA-N
XLogP14.46
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzothiophen-3-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631395
N-(3-dibenzothiophen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631441
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 174324049
N-benzo[g]phenanthren-3-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-4-amine
CID 167184037
N-dibenzothiophen-3-yl-N-naphthalen-1-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 171607668
N-(4-naphthalen-2-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631252
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
N-(9,9-dimethylfluoren-4-yl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631495
N-phenyl-N-[4-[6-(2-phenyl-1,3-benzoxazol-7-yl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]dibenzothiophen-4-amine
CID 171754413
5-phenyl-N-(4-phenylnaphthalen-1-yl)-N-(3-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631654
N,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
N-dibenzofuran-1-yl-2-phenyl-N-(2-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine;N-dibenzothiophen-2-yl-2-phenyl-N-(2-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine;2-phenyl-N,N-bis(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 161492434

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
The IUPAC name of N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine (CID 176631678) is N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine.
What is the SMILES notation for N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
The canonical SMILES for N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5ccc6ccc7nc(-c8ccccc8)oc7c6c54)c3)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
The InChIKey is LLZHIWGVJJEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2OS/c1-3-10-31(11-4-1)32-22-25-37(26-23-32)51(43-16-9-15-41-40-14-7-8-17-44(40)53-48(41)43)38-27-28-39-36(30-38)21-20-33-18-19-34-24-29-42-47(46(34)45(33)39)52-49(50-42)35-12-5-2-6-13-35/h1-30H.
What are the key properties of N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine?
N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine has a molecular weight of 694.86 g/mol, XLogP of 14.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-4-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine is sourced from PubChem (CID 176631678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).