3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

C72H47N3OS — CID 162465014

IUPAC3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C72H47N3OS/c1-5-20-48(21-6-1)50-36-40-55(41-37-50)73(56-42-38-51(39-43-56)49-22-7-2-8-23-49)57-44-52(45-58(46-57)74(53-24-9-3-10-25-53)65-32-19-34-67-69(65)60-29-14-17-33-66(60)76-67)62-47-63-59-28-13-16-31-64(59)75(54-26-11-4-12-27-54)71(63)70-61-30-15-18-35-68(61)77-72(62)70/h1-47H
InChIKeyQBJYCFHDNZOTLO-UHFFFAOYSA-N
MW1002.26 g/mol
LogP20.99
Rot. Bonds10

About 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 162465014) has the molecular formula C72H47N3OS and a molecular weight of 1002.26 g/mol. Its IUPAC name is 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
PubChem CID162465014
Molecular FormulaC72H47N3OS
Molecular Weight1002.26 g/mol
Exact Mass1001.34
IUPAC Name3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)c3)cc2)cc1
InChIInChI=1S/C72H47N3OS/c1-5-20-48(21-6-1)50-36-40-55(41-37-50)73(56-42-38-51(39-43-56)49-22-7-2-8-23-49)57-44-52(45-58(46-57)74(53-24-9-3-10-25-53)65-32-19-34-67-69(65)60-29-14-17-33-66(60)76-67)62-47-63-59-28-13-16-31-64(59)75(54-26-11-4-12-27-54)71(63)70-61-30-15-18-35-68(61)77-72(62)70/h1-47H
InChIKeyQBJYCFHDNZOTLO-UHFFFAOYSA-N
XLogP20.99
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.26
LogP ≤ 520.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275264
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
CID 161387848
N-[4-(2-carbazol-9-yldibenzothiophen-4-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 166591724
6-dibenzofuran-2-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 134530310
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
N-[4-(2-carbazol-9-yldibenzothiophen-4-yl)phenyl]-N-phenyldibenzofuran-1-amine
CID 156520876
3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine
CID 162465032
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
CID 145159755
N-dibenzofuran-1-yl-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzofuran-4-amine;bis(N-dibenzofuran-4-yl-6-phenyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzofuran-4-amine);N-dibenzothiophen-4-yl-N-[4-(9-phenylcarbazol-1-yl)phenyl]dibenzothiophen-4-amine
CID 165040530
N-(4-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-1-amine
CID 170042316
N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 134275222

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (CID 162465014) is 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5c6ccccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)c3)cc2)cc1.
What is the InChIKey of 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is QBJYCFHDNZOTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47N3OS/c1-5-20-48(21-6-1)50-36-40-55(41-37-50)73(56-42-38-51(39-43-56)49-22-7-2-8-23-49)57-44-52(45-58(46-57)74(53-24-9-3-10-25-53)65-32-19-34-67-69(65)60-29-14-17-33-66(60)76-67)62-47-63-59-28-13-16-31-64(59)75(54-26-11-4-12-27-54)71(63)70-61-30-15-18-35-68(61)77-72(62)70/h1-47H.
What are the key properties of 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?
3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1002.26 g/mol, XLogP of 20.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 162465014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).