8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile

C52H30N4 — CID 143477489

IUPAC8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile
SMILESN#Cc1c2c3cccc4c(N(c5ccccc5)c5ccccc5)ccc(c2c(C#N)c2c5cccc6c(N(c7ccccc7)c7ccccc7)ccc(c12)c65)c43
InChIInChI=1S/C52H30N4/c53-31-43-49-39-25-13-23-37-45(55(33-15-5-1-6-16-33)34-17-7-2-8-18-34)29-27-41(47(37)39)51(49)44(32-54)50-40-26-14-24-38-46(30-28-42(48(38)40)52(43)50)56(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-30H
InChIKeyXCBBIGMTSDIDCU-UHFFFAOYSA-N
MW710.84 g/mol
LogP14.16
Rot. Bonds6

About 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile

8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile (PubChem CID 143477489) has the molecular formula C52H30N4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile.

Molecular Properties

Compound Name8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile
PubChem CID143477489
Molecular FormulaC52H30N4
Molecular Weight710.84 g/mol
Exact Mass710.25
IUPAC Name8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile
SMILESN#Cc1c2c3cccc4c(N(c5ccccc5)c5ccccc5)ccc(c2c(C#N)c2c5cccc6c(N(c7ccccc7)c7ccccc7)ccc(c12)c65)c43
InChIInChI=1S/C52H30N4/c53-31-43-49-39-25-13-23-37-45(55(33-15-5-1-6-16-33)34-17-7-2-8-18-34)29-27-41(47(37)39)51(49)44(32-54)50-40-26-14-24-38-46(30-28-42(48(38)40)52(43)50)56(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-30H
InChIKeyXCBBIGMTSDIDCU-UHFFFAOYSA-N
XLogP14.16
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile with MolForge

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Related Compounds

8-(N-(4-methoxyphenyl)-4-methylanilino)-22-(4-methyl-N-(4-methylphenyl)anilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2,4(14),5(26),6,8,10,12,15,17,19,21,23-tridecaene-3,15-dicarbonitrile
CID 121401522
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N,N-diphenyloctacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21,23,25(29),26-pentadecaen-10-amine
CID 23534519
3,15-diphenoxy-N,N-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534517
N,N,3,15-tetraphenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaen-10-amine
CID 58068321
3-N,9-N-bis[4-(N-phenylanilino)phenyl]-3-N,9-N-bis(4-trimethylgermylphenyl)perylene-3,9-diamine;3-N,9-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]-3-N,9-N-bis(4-trimethylgermylphenyl)perylene-3,9-diamine
CID 162068831
3-N,3-N,10-N,10-N-tetrakis(4-methylphenyl)perylene-3,10-diamine
CID 20710089
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
CID 72534390
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
4,6-bis(N-phenylanilino)benzene-1,3-dicarbonitrile
CID 156903762

Frequently Asked Questions

What is the IUPAC name of 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile?
The IUPAC name of 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile (CID 143477489) is 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile.
What is the SMILES notation for 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile?
The canonical SMILES for 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile is N#Cc1c2c3cccc4c(N(c5ccccc5)c5ccccc5)ccc(c2c(C#N)c2c5cccc6c(N(c7ccccc7)c7ccccc7)ccc(c12)c65)c43.
What is the InChIKey of 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile?
The InChIKey is XCBBIGMTSDIDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4/c53-31-43-49-39-25-13-23-37-45(55(33-15-5-1-6-16-33)34-17-7-2-8-18-34)29-27-41(47(37)39)51(49)44(32-54)50-40-26-14-24-38-46(30-28-42(48(38)40)52(43)50)56(35-19-9-3-10-20-35)36-21-11-4-12-22-36/h1-30H.
What are the key properties of 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile?
8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile has a molecular weight of 710.84 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-bis(N-phenylanilino)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17(25),18,20,22-tridecaene-3,15-dicarbonitrile is sourced from PubChem (CID 143477489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).