N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine

C52H34N2 — CID 146497056

IUPACN-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4cc5c6c(ccc7ccc3c4c76)N(c3cccc(-c4ccccc4)c3)c3ccccc3-5)c2)cc1
InChIInChI=1S/C52H34N2/c1-4-14-35(15-5-1)38-18-12-22-42(32-38)53(41-20-8-3-9-21-41)48-30-28-40-34-46-44-24-10-11-25-47(44)54(43-23-13-19-39(33-43)36-16-6-2-7-17-36)49-31-27-37-26-29-45(48)50(40)51(37)52(46)49/h1-34H
InChIKeyOUQTYGNSZMDOED-UHFFFAOYSA-N
MW686.86 g/mol
LogP14.84
Rot. Bonds6

About N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine

N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine (PubChem CID 146497056) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine.

Molecular Properties

Compound NameN-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine
PubChem CID146497056
Molecular FormulaC52H34N2
Molecular Weight686.86 g/mol
Exact Mass686.27
IUPAC NameN-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4cc5c6c(ccc7ccc3c4c76)N(c3cccc(-c4ccccc4)c3)c3ccccc3-5)c2)cc1
InChIInChI=1S/C52H34N2/c1-4-14-35(15-5-1)38-18-12-22-42(32-38)53(41-20-8-3-9-21-41)48-30-28-40-34-46-44-24-10-11-25-47(44)54(43-23-13-19-39(33-43)36-16-6-2-7-17-36)49-31-27-37-26-29-45(48)50(40)51(37)52(46)49/h1-34H
InChIKeyOUQTYGNSZMDOED-UHFFFAOYSA-N
XLogP14.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864
6-carbazol-9-yl-N-phenyl-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167414887
1-N,6-N-bis(3,5-diphenylphenyl)-1-N,6-N-bis[4-(2,6-diphenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;1-N,6-N-bis[4-(2,6-diphenylphenyl)phenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 163518435
N,4-diphenyl-N-[4-[3-(14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)phenyl]phenyl]aniline
CID 129062206
N-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 129134061
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167415758
N-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
CID 129133893
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine
CID 89491387
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415124
7-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-N,N-bis(3-phenylphenyl)dibenzofuran-3-amine
CID 129134085
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine?
The IUPAC name of N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine (CID 146497056) is N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine.
What is the SMILES notation for N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine?
The canonical SMILES for N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine is c1ccc(-c2cccc(N(c3ccccc3)c3ccc4cc5c6c(ccc7ccc3c4c76)N(c3cccc(-c4ccccc4)c3)c3ccccc3-5)c2)cc1.
What is the InChIKey of N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine?
The InChIKey is OUQTYGNSZMDOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-4-14-35(15-5-1)38-18-12-22-42(32-38)53(41-20-8-3-9-21-41)48-30-28-40-34-46-44-24-10-11-25-47(44)54(43-23-13-19-39(33-43)36-16-6-2-7-17-36)49-31-27-37-26-29-45(48)50(40)51(37)52(46)49/h1-34H.
What are the key properties of N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine?
N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine has a molecular weight of 686.86 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N,8-bis(3-phenylphenyl)-8-azahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15,17,19-undecaen-16-amine is sourced from PubChem (CID 146497056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).