1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine

C60H41N3 — CID 89417810

IUPAC1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)c3ccccc3n5-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C60H41N3/c1-6-20-44(21-7-1)61(45-22-8-2-9-23-45)49-36-43(37-50(39-49)62(46-24-10-3-11-25-46)47-26-12-4-13-27-47)42-34-35-53-55(38-42)51-30-16-17-31-52(51)57-41-60-58(40-56(53)57)54-32-18-19-33-59(54)63(60)48-28-14-5-15-29-48/h1-41H
InChIKeyGCONSSXYCLVSGA-UHFFFAOYSA-N
MW804.01 g/mol
LogP16.85
Rot. Bonds8

About 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine

1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine (PubChem CID 89417810) has the molecular formula C60H41N3 and a molecular weight of 804.01 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine
PubChem CID89417810
Molecular FormulaC60H41N3
Molecular Weight804.01 g/mol
Exact Mass803.33
IUPAC Name1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)c3ccccc3n5-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C60H41N3/c1-6-20-44(21-7-1)61(45-22-8-2-9-23-45)49-36-43(37-50(39-49)62(46-24-10-3-11-25-46)47-26-12-4-13-27-47)42-34-35-53-55(38-42)51-30-16-17-31-52(51)57-41-60-58(40-56(53)57)54-32-18-19-33-59(54)63(60)48-28-14-5-15-29-48/h1-41H
InChIKeyGCONSSXYCLVSGA-UHFFFAOYSA-N
XLogP16.85
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.01
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine with MolForge

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Related Compounds

1-N,1-N,3-N,3-N-tetraphenyl-5-[9-(4-phenylphenyl)carbazol-2-yl]benzene-1,3-diamine
CID 129175640
1-N,1-N,3-N,3-N-tetraphenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
CID 70645467
N-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-N,3,5-triphenylaniline
CID 118289059
N-phenyl-4-(9-phenylcarbazol-3-yl)-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585271
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275807
23-phenyl-10-(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417795
5,11-diphenyl-2-triphenylen-2-ylindolo[3,2-b]carbazole
CID 90441162
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;N-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]triphenylen-2-amine
CID 158886945
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N,4-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 89213030
N-[4-(3,5-diphenylphenyl)phenyl]-4-(9-phenylcarbazol-2-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]aniline;N-[4-(3,5-diphenylphenyl)phenyl]-4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]aniline;N-[4-(3,5-diphenylphenyl)phenyl]-4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 159476241
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 70808563
4-(4-carbazol-9-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-carbazol-9-ylphenyl)-4-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]aniline
CID 158069422

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine?
The IUPAC name of 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine (CID 89417810) is 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccccc3c3cc5c(cc43)c3ccccc3n5-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine?
The InChIKey is GCONSSXYCLVSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3/c1-6-20-44(21-7-1)61(45-22-8-2-9-23-45)49-36-43(37-50(39-49)62(46-24-10-3-11-25-46)47-26-12-4-13-27-47)42-34-35-53-55(38-42)51-30-16-17-31-52(51)57-41-60-58(40-56(53)57)54-32-18-19-33-59(54)63(60)48-28-14-5-15-29-48/h1-41H.
What are the key properties of 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine?
1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine has a molecular weight of 804.01 g/mol, XLogP of 16.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-N,3-N-tetraphenyl-5-(23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)benzene-1,3-diamine is sourced from PubChem (CID 89417810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).