N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine

C54H38N2OS — CID 168814728

IUPACN-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine
SMILESC1=CC2Sc3cc(N(c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)c4ccc(C5C=CC=C6c7ccccc7OC65)cc4)ccc3C2C=C1
InChIInChI=1S/C54H38N2OS/c1-2-11-38(12-3-1)56-49-18-7-4-13-43(49)44-31-25-37(33-50(44)56)35-21-26-39(27-22-35)55(41-30-32-47-46-15-6-9-20-52(46)58-53(47)34-41)40-28-23-36(24-29-40)42-16-10-17-48-45-14-5-8-19-51(45)57-54(42)48/h1-34,42,46,52,54H
InChIKeySRRUHDLHKOWCBV-UHFFFAOYSA-N
MW762.98 g/mol
LogP14.10
Rot. Bonds6

About N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine

N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine (PubChem CID 168814728) has the molecular formula C54H38N2OS and a molecular weight of 762.98 g/mol. Its IUPAC name is N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine
PubChem CID168814728
Molecular FormulaC54H38N2OS
Molecular Weight762.98 g/mol
Exact Mass762.27
IUPAC NameN-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine
SMILESC1=CC2Sc3cc(N(c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)c4ccc(C5C=CC=C6c7ccccc7OC65)cc4)ccc3C2C=C1
InChIInChI=1S/C54H38N2OS/c1-2-11-38(12-3-1)56-49-18-7-4-13-43(49)44-31-25-37(33-50(44)56)35-21-26-39(27-22-35)55(41-30-32-47-46-15-6-9-20-52(46)58-53(47)34-41)40-28-23-36(24-29-40)42-16-10-17-48-45-14-5-8-19-51(45)57-54(42)48/h1-34,42,46,52,54H
InChIKeySRRUHDLHKOWCBV-UHFFFAOYSA-N
XLogP14.10
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-phenyl-2-(26-phenyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,16,18,22,24-undecaen-5-yl)carbazole
CID 118860681
9-phenyl-N-(9-phenylcarbazol-2-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-2-amine
CID 138747235
N,N-bis(4-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline
CID 71038441
N-(4-carbazol-9-ylphenyl)-N,4-bis[4-(9-phenylcarbazol-2-yl)phenyl]aniline
CID 89213116
N-[3-(7-phenylbenzo[c]carbazol-10-yl)phenyl]-N-(3-phenylphenyl)-5a,9a-dihydrodibenzothiophen-2-amine
CID 170177943
5-(5a,9a-dihydrodibenzothiophen-2-yl)-12-phenylindolo[3,2-c]carbazole
CID 123711389
N-(4-carbazol-9-ylphenyl)-4-phenyl-N-[4-[3-(9-phenylcarbazol-2-yl)phenyl]phenyl]aniline
CID 71038437
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;9-phenyl-N-(9-phenylcarbazol-2-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-2-amine
CID 164988539
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 71038382
N-[4-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]-N-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 138737604
4-(3-carbazol-9-ylphenyl)-N-[4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118901505
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N,4-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 89213030

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine?
The IUPAC name of N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine (CID 168814728) is N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine?
The canonical SMILES for N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine is C1=CC2Sc3cc(N(c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)c4ccc(C5C=CC=C6c7ccccc7OC65)cc4)ccc3C2C=C1.
What is the InChIKey of N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine?
The InChIKey is SRRUHDLHKOWCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2OS/c1-2-11-38(12-3-1)56-49-18-7-4-13-43(49)44-31-25-37(33-50(44)56)35-21-26-39(27-22-35)55(41-30-32-47-46-15-6-9-20-52(46)58-53(47)34-41)40-28-23-36(24-29-40)42-16-10-17-48-45-14-5-8-19-51(45)57-54(42)48/h1-34,42,46,52,54H.
What are the key properties of N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine?
N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine has a molecular weight of 762.98 g/mol, XLogP of 14.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4a-dihydrodibenzofuran-4-yl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]-5a,9a-dihydrodibenzothiophen-3-amine is sourced from PubChem (CID 168814728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).