5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C57H40N2 — CID 88594439

IUPAC5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2c-3c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc23)cc1
InChIInChI=1S/C57H40N2/c1-7-21-41(22-8-1)57(42-23-9-2-10-24-42)54-40-48(59(45-29-15-5-16-30-45)46-31-17-6-18-32-46)36-38-52(54)55-50-34-20-19-33-49(50)53-39-47(35-37-51(53)56(55)57)58(43-25-11-3-12-26-43)44-27-13-4-14-28-44/h1-40H
InChIKeyLGILLZGBXZAMPO-UHFFFAOYSA-N
MW752.96 g/mol
LogP15.30
Rot. Bonds8

About 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 88594439) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

Compound Name5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
PubChem CID88594439
Molecular FormulaC57H40N2
Molecular Weight752.96 g/mol
Exact Mass752.32
IUPAC Name5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2c-3c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc23)cc1
InChIInChI=1S/C57H40N2/c1-7-21-41(22-8-1)57(42-23-9-2-10-24-42)54-40-48(59(45-29-15-5-16-30-45)46-31-17-6-18-32-46)36-38-52(54)55-50-34-20-19-33-49(50)53-39-47(35-37-51(53)56(55)57)58(43-25-11-3-12-26-43)44-27-13-4-14-28-44/h1-40H
InChIKeyLGILLZGBXZAMPO-UHFFFAOYSA-N
XLogP15.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine with MolForge

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Related Compounds

5-N,18-N-bis(4-methylphenyl)-5-N,18-N,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594459
5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine
CID 139396301
5-N,18-N-bis(4-tert-butylphenyl)-21,21-diphenyl-5-N,18-N-bis(4-trimethylsilylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594445
9,10-dinaphthalen-2-ylanthracene;5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;9-phenyl-10-(4-phenylphenyl)anthracene;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 160791798
5-N,20-N-bis(4-fluorophenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121430962
N-(9,9-diphenylfluoren-2-yl)-21,21-dimethyl-N-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 155298745
4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile
CID 88594465
21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 155298572
5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594481
5-N,20-N-bis(2,5-diphenylphenyl)-5-N,20-N,25,25-tetraphenylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121430958
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 122470062
5-N,5-N,18-N,18-N,8,8,21,21-octakis-phenylhexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182752

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The IUPAC name of 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 88594439) is 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.
What is the SMILES notation for 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The canonical SMILES for 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2c-3c3ccccc3c3cc(N(c4ccccc4)c4ccccc4)ccc23)cc1.
What is the InChIKey of 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The InChIKey is LGILLZGBXZAMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2/c1-7-21-41(22-8-1)57(42-23-9-2-10-24-42)54-40-48(59(45-29-15-5-16-30-45)46-31-17-6-18-32-46)36-38-52(54)55-50-34-20-19-33-49(50)53-39-47(35-37-51(53)56(55)57)58(43-25-11-3-12-26-43)44-27-13-4-14-28-44/h1-40H.
What are the key properties of 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 752.96 g/mol, XLogP of 15.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,5-N,18-N,18-N,21,21-hexakis-phenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 88594439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).