N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine

C44H26N4 — CID 123997757

IUPACN,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine
SMILES[C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2ccc3c(c2)c2c4ccccc4c4ccc5ccccc5c4c2n3-c2ccccc2)cc1
InChIInChI=1S/C44H26N4/c1-45-30-17-21-33(22-18-30)47(34-23-19-31(46-2)20-24-34)35-25-27-41-40(28-35)43-38-15-9-8-14-37(38)39-26-16-29-10-6-7-13-36(29)42(39)44(43)48(41)32-11-4-3-5-12-32/h3-28H
InChIKeyXGMUFURSDXDYDG-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.81
Rot. Bonds4

About N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine

N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine (PubChem CID 123997757) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine.

Molecular Properties

Compound NameN,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine
PubChem CID123997757
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC NameN,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine
SMILES[C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2ccc3c(c2)c2c4ccccc4c4ccc5ccccc5c4c2n3-c2ccccc2)cc1
InChIInChI=1S/C44H26N4/c1-45-30-17-21-33(22-18-30)47(34-23-19-31(46-2)20-24-34)35-25-27-41-40(28-35)43-38-15-9-8-14-37(38)39-26-16-29-10-6-7-13-36(29)42(39)44(43)48(41)32-11-4-3-5-12-32/h3-28H
InChIKeyXGMUFURSDXDYDG-UHFFFAOYSA-N
XLogP12.81
TPSA16.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine with MolForge

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Related Compounds

7-(3,5-diisocyanophenyl)-N,N-diphenylbenzo[c]carbazol-10-amine
CID 153462466
N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733
4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 153462523
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
N-(4-isocyanophenyl)-N-naphthalen-1-yl-6-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazol-3-amine
CID 123647373
N-(4-isocyanophenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-10-amine
CID 123973582
N-chrysen-5-yl-N,9-diphenylcarbazol-3-amine
CID 170138928
N-phenanthren-2-yl-N,3-diphenyl-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-amine
CID 176722974
N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 140732097
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
N-dibenzothiophen-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847666
1-N,3-N-diphenyl-5-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-1-N,3-N-bis(6-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 88873405

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine?
The IUPAC name of N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine (CID 123997757) is N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine.
What is the SMILES notation for N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine?
The canonical SMILES for N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine is [C-]#[N+]c1ccc(N(c2ccc([N+]#[C-])cc2)c2ccc3c(c2)c2c4ccccc4c4ccc5ccccc5c4c2n3-c2ccccc2)cc1.
What is the InChIKey of N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine?
The InChIKey is XGMUFURSDXDYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-45-30-17-21-33(22-18-30)47(34-23-19-31(46-2)20-24-34)35-25-27-41-40(28-35)43-38-15-9-8-14-37(38)39-26-16-29-10-6-7-13-36(29)42(39)44(43)48(41)32-11-4-3-5-12-32/h3-28H.
What are the key properties of N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine?
N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine has a molecular weight of 610.72 g/mol, XLogP of 12.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-isocyanophenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-7-amine is sourced from PubChem (CID 123997757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).