3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C56H42N4 — CID 172504344

IUPAC3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc3c(ccc4nc(-c5ccccc5)n(-c5ccccc5)c43)c21
InChIInChI=1S/C56H42N4/c1-56(2)49-34-19-18-33-47(49)52-51(38-48-46(53(52)56)35-36-50-54(48)60(43-29-16-7-17-30-43)55(57-50)39-21-8-3-9-22-39)59(42-27-14-6-15-28-42)45-32-20-31-44(37-45)58(40-23-10-4-11-24-40)41-25-12-5-13-26-41/h3-38H,1-2H3
InChIKeyLMOIONDKUZZEMA-UHFFFAOYSA-N
MW770.98 g/mol
LogP15.09
Rot. Bonds8

About 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 172504344) has the molecular formula C56H42N4 and a molecular weight of 770.98 g/mol. Its IUPAC name is 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID172504344
Molecular FormulaC56H42N4
Molecular Weight770.98 g/mol
Exact Mass770.34
IUPAC Name3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc3c(ccc4nc(-c5ccccc5)n(-c5ccccc5)c43)c21
InChIInChI=1S/C56H42N4/c1-56(2)49-34-19-18-33-47(49)52-51(38-48-46(53(52)56)35-36-50-54(48)60(43-29-16-7-17-30-43)55(57-50)39-21-8-3-9-22-39)59(42-27-14-6-15-28-42)45-32-20-31-44(37-45)58(40-23-10-4-11-24-40)41-25-12-5-13-26-41/h3-38H,1-2H3
InChIKeyLMOIONDKUZZEMA-UHFFFAOYSA-N
XLogP15.09
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.98
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine with MolForge

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Related Compounds

3,3-dimethyl-N,15,16-triphenyl-N-(4-phenylphenyl)-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine
CID 172504146
N-(9,9-dimethylfluoren-4-yl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 121285816
N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[3-(9-phenylcarbazol-2-yl)phenyl]fluoren-4-amine
CID 139567831
N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]fluoren-4-amine
CID 139567825
9,9-dimethyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]fluorene-2,7-diamine
CID 155473648
7,7-dimethyl-N,5-diphenyl-N-(4-phenylphenyl)indeno[2,1-b]carbazol-3-amine
CID 137385651
N-(11,11-dimethylbenzo[a]fluoren-6-yl)-11,11-dimethyl-N-[4-(4-phenylphenyl)phenyl]benzo[a]fluoren-6-amine
CID 164929320
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-N,N-diphenylnaphthalen-1-amine
CID 170412509
N-[3-[3-(14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaen-15-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 139516441
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,15-dimethyl-N,N-diphenyl-3-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-7-amine
CID 118652958
N-(9,9-dimethylfluoren-1-yl)-9,9-dimethyl-N-[3-(9-phenylcarbazol-2-yl)phenyl]fluoren-1-amine
CID 139567813
9,9-dimethyl-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 160631276

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 172504344) is 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is CC1(C)c2ccccc2-c2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)cc3c(ccc4nc(-c5ccccc5)n(-c5ccccc5)c43)c21.
What is the InChIKey of 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is LMOIONDKUZZEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4/c1-56(2)49-34-19-18-33-47(49)52-51(38-48-46(53(52)56)35-36-50-54(48)60(43-29-16-7-17-30-43)55(57-50)39-21-8-3-9-22-39)59(42-27-14-6-15-28-42)45-32-20-31-44(37-45)58(40-23-10-4-11-24-40)41-25-12-5-13-26-41/h3-38H,1-2H3.
What are the key properties of 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 770.98 g/mol, XLogP of 15.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3-dimethyl-15,16-diphenyl-15,17-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1,4,6,8,10,12,14(18),16,19-nonaen-11-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 172504344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).