N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine

C42H33NOS — CID 163866245

IUPACN-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine
SMILESCC1(C)c2ccccc2-c2ccc3c(oc4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc43)c2C1(C)C
InChIInChI=1S/C42H33NOS/c1-41(2)35-16-10-8-14-29(35)31-20-21-32-33-24-27(18-22-36(33)44-40(32)39(31)42(41,3)4)43(26-12-6-5-7-13-26)28-19-23-38-34(25-28)30-15-9-11-17-37(30)45-38/h5-25H,1-4H3
InChIKeyZNVQYOMXCZGURW-UHFFFAOYSA-N
MW599.80 g/mol
LogP12.66
Rot. Bonds3

About N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine

N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine (PubChem CID 163866245) has the molecular formula C42H33NOS and a molecular weight of 599.80 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine
PubChem CID163866245
Molecular FormulaC42H33NOS
Molecular Weight599.80 g/mol
Exact Mass599.23
IUPAC NameN-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine
SMILESCC1(C)c2ccccc2-c2ccc3c(oc4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc43)c2C1(C)C
InChIInChI=1S/C42H33NOS/c1-41(2)35-16-10-8-14-29(35)31-20-21-32-33-24-27(18-22-36(33)44-40(32)39(31)42(41,3)4)43(26-12-6-5-7-13-26)28-19-23-38-34(25-28)30-15-9-11-17-37(30)45-38/h5-25H,1-4H3
InChIKeyZNVQYOMXCZGURW-UHFFFAOYSA-N
XLogP12.66
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-2-yl-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-(9,9-dimethylfluoren-2-yl)-20,20,21,21-tetramethyl-N-phenyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-amine;N-phenyl-N-(20,20,21,21-tetramethyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-17-yl)dibenzofuran-3-amine
CID 163871161
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160868259
N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine
CID 163972313
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
N-dibenzothiophen-2-yl-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzofuran-2-amine
CID 163652161
2-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]dibenzothiophene-2,7-diamine
CID 171417009
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-(9,9-dimethylfluoren-2-yl)-N-(35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-yl)dibenzofuran-2-amine
CID 130464947
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-3-amine
CID 156664688
6-N,16-N-di(dibenzofuran-3-yl)-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine;6-N,16-N-di(dibenzothiophen-2-yl)-3,3,19,19-tetramethyl-6-N,16-N-diphenyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6,16-diamine
CID 160605389
N-dibenzofuran-2-yl-N-dibenzofuran-3-yl-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-amine;N-dibenzofuran-3-yl-N-(9,9,14,14-tetramethyl-6-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)dibenzofuran-3-amine;N-dibenzothiophen-2-yl-N-[3-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-2-yl)phenyl]dibenzofuran-2-amine
CID 157213900
8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine
CID 167309913

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine?
The IUPAC name of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine (CID 163866245) is N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine is CC1(C)c2ccccc2-c2ccc3c(oc4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc43)c2C1(C)C.
What is the InChIKey of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine?
The InChIKey is ZNVQYOMXCZGURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33NOS/c1-41(2)35-16-10-8-14-29(35)31-20-21-32-33-24-27(18-22-36(33)44-40(32)39(31)42(41,3)4)43(26-12-6-5-7-13-26)28-19-23-38-34(25-28)30-15-9-11-17-37(30)45-38/h5-25H,1-4H3.
What are the key properties of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine?
N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine has a molecular weight of 599.80 g/mol, XLogP of 12.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenylphenanthro[1,2-b][1]benzofuran-8-amine is sourced from PubChem (CID 163866245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).