N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine

C44H35NS — CID 163972313

IUPACN-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2cc3ccc4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc4c3cc2C1(C)C
InChIInChI=1S/C44H35NS/c1-43(2)39-16-10-8-14-33(39)37-24-29-19-18-28-20-21-31(25-35(28)36(29)27-40(37)44(43,3)4)45(30-12-6-5-7-13-30)32-22-23-42-38(26-32)34-15-9-11-17-41(34)46-42/h5-27H,1-4H3
InChIKeyKEWNDBMUFFPEOX-UHFFFAOYSA-N
MW609.84 g/mol
LogP13.07
Rot. Bonds3

About N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine

N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine (PubChem CID 163972313) has the molecular formula C44H35NS and a molecular weight of 609.84 g/mol. Its IUPAC name is N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine
PubChem CID163972313
Molecular FormulaC44H35NS
Molecular Weight609.84 g/mol
Exact Mass609.25
IUPAC NameN-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2cc3ccc4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc4c3cc2C1(C)C
InChIInChI=1S/C44H35NS/c1-43(2)39-16-10-8-14-33(39)37-24-29-19-18-28-20-21-31(25-35(28)36(29)27-40(37)44(43,3)4)45(30-12-6-5-7-13-30)32-22-23-42-38(26-32)34-15-9-11-17-41(34)46-42/h5-27H,1-4H3
InChIKeyKEWNDBMUFFPEOX-UHFFFAOYSA-N
XLogP13.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.84
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine
CID 163425988
N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine
CID 163620316
N-(9,9-dimethylfluoren-2-yl)-10,10,11,11-tetramethyl-N-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaen-7-amine;N-phenyl-N-(9,9,10,10-tetramethyl-6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15,17,19,21-decaenyl)dibenzothiophen-2-amine;N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzothiophen-2-amine
CID 163907133
4-N-dibenzothiophen-2-yl-4-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-1-N,1-N-diphenylbenzene-1,4-diamine
CID 138667358
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine
CID 163876739
N-dibenzothiophen-2-yl-9,9,10,10-tetramethyl-N-phenyl-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3(8),4,6,12,15(24),16,18,20,22-undecaen-6-amine
CID 163740161
N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine
CID 163866245
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043016
N-[6-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-2-yl]-N-phenyldibenzothiophen-2-amine
CID 170412884
1-N,1-N,3-N-triphenyl-3-N-[3-[N-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)anilino]phenyl]benzene-1,3-diamine
CID 171416944
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-(9,9-diphenylfluoren-3-yl)-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-2-amine
CID 121381708

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine?
The IUPAC name of N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine (CID 163972313) is N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine.
What is the SMILES notation for N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine?
The canonical SMILES for N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine is CC1(C)c2ccccc2-c2cc3ccc4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc4c3cc2C1(C)C.
What is the InChIKey of N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine?
The InChIKey is KEWNDBMUFFPEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35NS/c1-43(2)39-16-10-8-14-33(39)37-24-29-19-18-28-20-21-31(25-35(28)36(29)27-40(37)44(43,3)4)45(30-12-6-5-7-13-30)32-22-23-42-38(26-32)34-15-9-11-17-41(34)46-42/h5-27H,1-4H3.
What are the key properties of N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine?
N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine has a molecular weight of 609.84 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 163972313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).