4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

C60H38N2O — CID 90263128

IUPAC4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
SMILESc1ccc(N(c2cc3ccccc3c3ccccc23)c2cc3c4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)c5ccccc5c4oc3c3ccccc23)cc1
InChIInChI=1S/C60H38N2O/c1-3-21-41(22-4-1)61(55-35-39-19-7-9-25-43(39)45-27-11-13-29-47(45)55)57-37-53-54-38-58(50-32-16-18-34-52(50)60(54)63-59(53)51-33-17-15-31-49(51)57)62(42-23-5-2-6-24-42)56-36-40-20-8-10-26-44(40)46-28-12-14-30-48(46)56/h1-38H
InChIKeyHYALIKUFYPEKAT-UHFFFAOYSA-N
MW802.98 g/mol
LogP17.44
Rot. Bonds6

About 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (PubChem CID 90263128) has the molecular formula C60H38N2O and a molecular weight of 802.98 g/mol. Its IUPAC name is 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

Compound Name4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
PubChem CID90263128
Molecular FormulaC60H38N2O
Molecular Weight802.98 g/mol
Exact Mass802.30
IUPAC Name4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
SMILESc1ccc(N(c2cc3ccccc3c3ccccc23)c2cc3c4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)c5ccccc5c4oc3c3ccccc23)cc1
InChIInChI=1S/C60H38N2O/c1-3-21-41(22-4-1)61(55-35-39-19-7-9-25-43(39)45-27-11-13-29-47(45)55)57-37-53-54-38-58(50-32-16-18-34-52(50)60(54)63-59(53)51-33-17-15-31-49(51)57)62(42-23-5-2-6-24-42)56-36-40-20-8-10-26-44(40)46-28-12-14-30-48(46)56/h1-38H
InChIKeyHYALIKUFYPEKAT-UHFFFAOYSA-N
XLogP17.44
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 517.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine with MolForge

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Related Compounds

8-[5-(N-[20-(N-naphthalen-1-ylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)naphthalen-2-yl]-4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine
CID 167276510
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
6-N,25-N-di(phenanthren-9-yl)-6-N,25-N-diphenyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-6,25-diamine
CID 155361637
9-N,23-N-di(phenanthren-9-yl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
CID 155359554
9-N,10-N-di(phenanthren-9-yl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 20665524
N,N-diphenyl-4-(6-phenyldibenzofuran-4-yl)aniline;4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-4-yl)phenyl]aniline;4-naphthalen-1-yl-N-phenyl-N-[4-(6-phenyldibenzofuran-4-yl)phenyl]aniline;N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-4-yl)phenyl]naphthalen-1-amine;N-phenanthren-9-yl-N-[4-(6-phenyldibenzofuran-4-yl)phenyl]phenanthren-9-amine
CID 158359450
N-chrysen-6-yl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 170140332
N-phenanthren-9-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 169295286
4-N,20-N-bis(3-methylphenyl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263097
4-N,20-N-diphenyl-4-N,20-N-bis(4-trimethylsilylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263126
N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167143881
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886

Frequently Asked Questions

What is the IUPAC name of 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The IUPAC name of 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (CID 90263128) is 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.
What is the SMILES notation for 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The canonical SMILES for 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is c1ccc(N(c2cc3ccccc3c3ccccc23)c2cc3c4cc(N(c5ccccc5)c5cc6ccccc6c6ccccc56)c5ccccc5c4oc3c3ccccc23)cc1.
What is the InChIKey of 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
The InChIKey is HYALIKUFYPEKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2O/c1-3-21-41(22-4-1)61(55-35-39-19-7-9-25-43(39)45-27-11-13-29-47(45)55)57-37-53-54-38-58(50-32-16-18-34-52(50)60(54)63-59(53)51-33-17-15-31-49(51)57)62(42-23-5-2-6-24-42)56-36-40-20-8-10-26-44(40)46-28-12-14-30-48(46)56/h1-38H.
What are the key properties of 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?
4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine has a molecular weight of 802.98 g/mol, XLogP of 17.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,20-N-di(phenanthren-9-yl)-4-N,20-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 90263128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).