N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine

C55H38N2S — CID 126621863

IUPACN-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1cc3c4cc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C55H38N2S/c1-55(2)48-19-11-9-18-44(48)54-45-34-51-47(32-37(45)23-29-49(54)55)46-31-36(24-30-50(46)57(51)39-15-7-4-8-16-39)35-21-25-40(26-22-35)56(38-13-5-3-6-14-38)41-27-28-43-42-17-10-12-20-52(42)58-53(43)33-41/h3-34H,1-2H3
InChIKeyAYIWRYNWVMHPFA-UHFFFAOYSA-N
MW758.99 g/mol
LogP15.75
Rot. Bonds5

About N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine

N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine (PubChem CID 126621863) has the molecular formula C55H38N2S and a molecular weight of 758.99 g/mol. Its IUPAC name is N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine
PubChem CID126621863
Molecular FormulaC55H38N2S
Molecular Weight758.99 g/mol
Exact Mass758.28
IUPAC NameN-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1cc3c4cc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5)ccc4n(-c4ccccc4)c3cc21
InChIInChI=1S/C55H38N2S/c1-55(2)48-19-11-9-18-44(48)54-45-34-51-47(32-37(45)23-29-49(54)55)46-31-36(24-30-50(46)57(51)39-15-7-4-8-16-39)35-21-25-40(26-22-35)56(38-13-5-3-6-14-38)41-27-28-43-42-17-10-12-20-52(42)58-53(43)33-41/h3-34H,1-2H3
InChIKeyAYIWRYNWVMHPFA-UHFFFAOYSA-N
XLogP15.75
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.99
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine with MolForge

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Related Compounds

9,9-dimethyl-N-(3-phenylphenyl)-N-[4-[22-(4-phenylphenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl]phenyl]fluoren-2-amine
CID 126621573
N-[4-(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[4-(4-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline;N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N-[4-[4-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158464219
N-[3-[9-(9,9-dimethylfluoren-2-yl)-16-thia-9-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaen-5-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 140905672
N-phenyl-N-[3-(22-phenyl-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine
CID 126621599
N-phenyl-N-[4-(16-phenyl-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaen-20-yl)phenyl]dibenzothiophen-3-amine
CID 126718270
N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 138484635
N-[4-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 58454141
4-N-(9,9-dimethylfluoren-2-yl)-1-N-[4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163439263
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine;N-(4-phenylphenyl)-N-[4-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]dibenzothiophen-3-amine
CID 160655489
N-dibenzofuran-3-yl-N-naphthalen-1-yl-22-phenyl-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-amine;N-dibenzothiophen-3-yl-N,22-diphenyl-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-amine;N-(9,9-dimethylfluoren-2-yl)-22-phenyl-N-(3-phenylphenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-amine;N-naphthalen-2-yl-22-phenyl-N-(4-phenylphenyl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-amine;N-(4-phenylphenyl)-N-[4-(22-phenyl-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]naphthalen-1-amine;N-phenyl-N-[4-(22-phenyl-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]dibenzothiophen-3-amine
CID 158006340
3-[3-carbazol-9-yl-5-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole;11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)fluoreno[3,2-b][1]benzothiol-3-amine;1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-2-yl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 158891210
9,9-dimethyl-6-N,16-N-diphenyl-6-N,16-N-bis(9-phenylcarbazol-3-yl)hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene-6,16-diamine;3-(9,9-dimethyl-16-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaenyl)dibenzothiophene;9,9-dimethyl-16-naphthalen-1-ylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 161193058

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
The IUPAC name of N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine (CID 126621863) is N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
The canonical SMILES for N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine is CC1(C)c2ccccc2-c2c1ccc1cc3c4cc(-c5ccc(N(c6ccccc6)c6ccc7c(c6)sc6ccccc67)cc5)ccc4n(-c4ccccc4)c3cc21.
What is the InChIKey of N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
The InChIKey is AYIWRYNWVMHPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S/c1-55(2)48-19-11-9-18-44(48)54-45-34-51-47(32-37(45)23-29-49(54)55)46-31-36(24-30-50(46)57(51)39-15-7-4-8-16-39)35-21-25-40(26-22-35)56(38-13-5-3-6-14-38)41-27-28-43-42-17-10-12-20-52(42)58-53(43)33-41/h3-34H,1-2H3.
What are the key properties of N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine?
N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 758.99 g/mol, XLogP of 15.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,9-dimethyl-22-phenyl-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaen-18-yl)phenyl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 126621863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).