4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

C57H42N2S2 — CID 145441920

IUPAC4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCC1(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2cc3c(cc21)Sc1ccccc1S3
InChIInChI=1S/C57H42N2S2/c1-57(2)51-36-42(26-35-49(51)50-37-55-56(38-52(50)57)61-54-21-13-12-20-53(54)60-55)41-24-29-46(30-25-41)59(45-27-22-40(23-28-45)39-14-6-3-7-15-39)48-33-31-47(32-34-48)58(43-16-8-4-9-17-43)44-18-10-5-11-19-44/h3-38H,1-2H3
InChIKeyHCCFVHLTZVSKHJ-UHFFFAOYSA-N
MW819.11 g/mol
LogP16.88
Rot. Bonds8

About 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 145441920) has the molecular formula C57H42N2S2 and a molecular weight of 819.11 g/mol. Its IUPAC name is 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
PubChem CID145441920
Molecular FormulaC57H42N2S2
Molecular Weight819.11 g/mol
Exact Mass818.28
IUPAC Name4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
SMILESCC1(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2cc3c(cc21)Sc1ccccc1S3
InChIInChI=1S/C57H42N2S2/c1-57(2)51-36-42(26-35-49(51)50-37-55-56(38-52(50)57)61-54-21-13-12-20-53(54)60-55)41-24-29-46(30-25-41)59(45-27-22-40(23-28-45)39-14-6-3-7-15-39)48-33-31-47(32-34-48)58(43-16-8-4-9-17-43)44-18-10-5-11-19-44/h3-38H,1-2H3
InChIKeyHCCFVHLTZVSKHJ-UHFFFAOYSA-N
XLogP16.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.11
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline;N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-phenylphenyl)aniline;4-(9,9-dimethylfluoren-2-yl)-N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-(2-phenylphenyl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 159257633
9,9-dimethyl-7-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428445
5-[7-[3,5-bis(N-(4-phenylphenyl)anilino)phenyl]-9,9-dimethylfluoren-2-yl]-1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 59510953
9,9-dimethyl-7-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 131994094
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697
2-N,2-N,7-N,7-N-tetrakis(9,9-dimethyl-7-phenylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine
CID 20759573
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 118428449
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 158242505
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
N-[4-[9,9-dimethyl-7-[4-(4-methyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 58939361
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164822424

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine (CID 145441920) is 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is CC1(C)c2cc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2cc3c(cc21)Sc1ccccc1S3.
What is the InChIKey of 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is HCCFVHLTZVSKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2S2/c1-57(2)51-36-42(26-35-49(51)50-37-55-56(38-52(50)57)61-54-21-13-12-20-53(54)60-55)41-24-29-46(30-25-41)59(45-27-22-40(23-28-45)39-14-6-3-7-15-39)48-33-31-47(32-34-48)58(43-16-8-4-9-17-43)44-18-10-5-11-19-44/h3-38H,1-2H3.
What are the key properties of 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine?
4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 819.11 g/mol, XLogP of 16.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(10,10-dimethyl-14,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-7-yl)phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 145441920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).