N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine

C48H30N2S — CID 118186960

IUPACN-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c(c4)c4cccc6c7ccccc7n5c64)cc3)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-2-9-31(10-3-1)32-17-19-33(20-18-32)34-21-23-35(24-22-34)49(37-26-28-47-43(30-37)39-12-5-7-16-46(39)51-47)36-25-27-45-42(29-36)41-14-8-13-40-38-11-4-6-15-44(38)50(45)48(40)41/h1-30H
InChIKeyDWQWZSOXPTUFFU-UHFFFAOYSA-N
MW666.85 g/mol
LogP14.01
Rot. Bonds5

About N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine

N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine (PubChem CID 118186960) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
PubChem CID118186960
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC NameN-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c(c4)c4cccc6c7ccccc7n5c64)cc3)cc2)cc1
InChIInChI=1S/C48H30N2S/c1-2-9-31(10-3-1)32-17-19-33(20-18-32)34-21-23-35(24-22-34)49(37-26-28-47-43(30-37)39-12-5-7-16-46(39)51-47)36-25-27-45-42(29-36)41-14-8-13-40-38-11-4-6-15-44(38)50(45)48(40)41/h1-30H
InChIKeyDWQWZSOXPTUFFU-UHFFFAOYSA-N
XLogP14.01
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine with MolForge

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Related Compounds

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 118188127
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-dibenzothiophen-2-yldibenzofuran-2-amine;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-4-phenylaniline
CID 159239461
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)aniline;N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 160951895
(Z)-but-2-ene;4-phenyl-N-(4-phenylphenyl)-N-[4-(8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16(21),17,19,22,24-dodecaen-19-yl)phenyl]aniline
CID 145314218
N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280684
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzofuran-2-amine;7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 157443033
N,N-di(dibenzothiophen-2-yl)-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280652
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355220
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]-9-phenylcarbazol-3-amine
CID 70808761
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine (CID 118186960) is N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5sc6ccccc6c5c4)c4ccc5c(c4)c4cccc6c7ccccc7n5c64)cc3)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine?
The InChIKey is DWQWZSOXPTUFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-9-31(10-3-1)32-17-19-33(20-18-32)34-21-23-35(24-22-34)49(37-26-28-47-43(30-37)39-12-5-7-16-46(39)51-47)36-25-27-45-42(29-36)41-14-8-13-40-38-11-4-6-15-44(38)50(45)48(40)41/h1-30H.
What are the key properties of N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine?
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine has a molecular weight of 666.85 g/mol, XLogP of 14.01, 5 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-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine is sourced from PubChem (CID 118186960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).