3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine

C62H40N2O — CID 118359841

IUPAC3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
SMILESc1ccc(-c2ccccc2N(c2cc3c4c(ccc5cc(N(c6ccc7ccccc7c6)c6ccccc6-c6ccccc6)c6cccc(c6c54)O3)c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C62H40N2O/c1-3-18-42(19-4-1)50-26-11-13-29-54(50)63(48-36-35-41-17-7-8-23-45(41)37-48)57-39-47-34-33-46-38-49(40-59-60(46)61(47)62-53(57)28-16-32-58(62)65-59)64(56-31-15-24-44-22-9-10-25-52(44)56)55-30-14-12-27-51(55)43-20-5-2-6-21-43/h1-40H
InChIKeyXZAQKZUBJSUGJT-UHFFFAOYSA-N
MW829.02 g/mol
LogP17.83
Rot. Bonds8

About 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine

3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine (PubChem CID 118359841) has the molecular formula C62H40N2O and a molecular weight of 829.02 g/mol. Its IUPAC name is 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine.

Molecular Properties

Compound Name3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
PubChem CID118359841
Molecular FormulaC62H40N2O
Molecular Weight829.02 g/mol
Exact Mass828.31
IUPAC Name3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
SMILESc1ccc(-c2ccccc2N(c2cc3c4c(ccc5cc(N(c6ccc7ccccc7c6)c6ccccc6-c6ccccc6)c6cccc(c6c54)O3)c2)c2cccc3ccccc23)cc1
InChIInChI=1S/C62H40N2O/c1-3-18-42(19-4-1)50-26-11-13-29-54(50)63(48-36-35-41-17-7-8-23-45(41)37-48)57-39-47-34-33-46-38-49(40-59-60(46)61(47)62-53(57)28-16-32-58(62)65-59)64(56-31-15-24-44-22-9-10-25-52(44)56)55-30-14-12-27-51(55)43-20-5-2-6-21-43/h1-40H
InChIKeyXZAQKZUBJSUGJT-UHFFFAOYSA-N
XLogP17.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.02
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N,10-N-di(dibenzothiophen-4-yl)-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359874
3-N,10-N-di(dibenzofuran-4-yl)-10-N-phenyl-3-N-(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359848
N-naphthalen-2-yl-10-[4-(N-naphthalen-2-ylanilino)phenyl]-N-phenyl-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-3-amine
CID 118359926
3-N,10-N-diphenyl-3-N,10-N-bis(4-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine
CID 118359824
N-naphthalen-2-yl-N-(2-phenylphenyl)chrysen-6-amine
CID 170135515
9-N-naphthalen-2-yl-9-N,21-N-diphenyl-21-N-(2-phenylphenyl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 153312338
naphthalene;2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 161142905
N-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 174304804
16-N-naphthalen-2-yl-5-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-oxapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121295863
2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 159424391
11-N-naphthalen-1-yl-4-N,4-N,11-N-tris(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-4,11-diamine
CID 166900455
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]benzo[c]phenanthren-5-amine
CID 171054209

Frequently Asked Questions

What is the IUPAC name of 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
The IUPAC name of 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine (CID 118359841) is 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine.
What is the SMILES notation for 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
The canonical SMILES for 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine is c1ccc(-c2ccccc2N(c2cc3c4c(ccc5cc(N(c6ccc7ccccc7c6)c6ccccc6-c6ccccc6)c6cccc(c6c54)O3)c2)c2cccc3ccccc23)cc1.
What is the InChIKey of 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
The InChIKey is XZAQKZUBJSUGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2O/c1-3-18-42(19-4-1)50-26-11-13-29-54(50)63(48-36-35-41-17-7-8-23-45(41)37-48)57-39-47-34-33-46-38-49(40-59-60(46)61(47)62-53(57)28-16-32-58(62)65-59)64(56-31-15-24-44-22-9-10-25-52(44)56)55-30-14-12-27-51(55)43-20-5-2-6-21-43/h1-40H.
What are the key properties of 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine?
3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine has a molecular weight of 829.02 g/mol, XLogP of 17.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-naphthalen-1-yl-10-N-naphthalen-2-yl-3-N,10-N-bis(2-phenylphenyl)-19-oxapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaene-3,10-diamine is sourced from PubChem (CID 118359841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).