N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline

C48H31N3 — CID 171416695

IUPACN-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5cccc6c7cccc8c9ccccc9n(c9cccc4c9c65)c78)cc3)cc2)cc1
InChIInChI=1S/C48H31N3/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)49(34-14-5-2-6-15-34)36-28-30-37(31-29-36)50-43-21-10-17-39-41-19-9-18-40-38-16-7-8-20-42(38)51(48(40)41)45-23-11-22-44(50)47(45)46(39)43/h1-31H
InChIKeyCHXDXONMFNHRPA-UHFFFAOYSA-N
MW649.80 g/mol
LogP13.07
Rot. Bonds5

About N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline

N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline (PubChem CID 171416695) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound NameN-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline
PubChem CID171416695
Molecular FormulaC48H31N3
Molecular Weight649.80 g/mol
Exact Mass649.25
IUPAC NameN-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5cccc6c7cccc8c9ccccc9n(c9cccc4c9c65)c78)cc3)cc2)cc1
InChIInChI=1S/C48H31N3/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)49(34-14-5-2-6-15-34)36-28-30-37(31-29-36)50-43-21-10-17-39-41-19-9-18-40-38-16-7-8-20-42(38)51(48(40)41)45-23-11-22-44(50)47(45)46(39)43/h1-31H
InChIKeyCHXDXONMFNHRPA-UHFFFAOYSA-N
XLogP13.07
TPSA12.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-4-phenylaniline
CID 118180054
N-[4-[4-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N,4-bis(4-carbazol-9-ylphenyl)aniline
CID 118180068
N,26-diphenyl-N-(3-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8(13),9,11,15,17,19,21(25),22-dodecaen-10-amine
CID 169023297
26-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene;26-phenyl-18-(26-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene;26-(4-phenylphenyl)-18-[26-(4-phenylphenyl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl]-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
CID 167685446
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 118179927
N-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118963227
N,4-diphenyl-N-[4-[5-(4-phenylphenyl)indolo[3,2-c]carbazol-12-yl]phenyl]aniline
CID 145273269
26-phenyl-18-(26-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaen-18-yl)-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(25),2(7),3,5,8,10,12,15(20),16,18,21,23-dodecaene
CID 167209820
N,N-diphenyl-4-(8,21,33-triazanonacyclo[26.3.1.113,16.02,7.08,31.09,14.015,20.021,29.022,27]tritriaconta-1(32),2,4,6,9,11,13,15,17,19,22,24,26,28,30-pentadecaen-33-yl)aniline
CID 163673219

Frequently Asked Questions

What is the IUPAC name of N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline?
The IUPAC name of N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline (CID 171416695) is N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-n4c5cccc6c7cccc8c9ccccc9n(c9cccc4c9c65)c78)cc3)cc2)cc1.
What is the InChIKey of N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline?
The InChIKey is CHXDXONMFNHRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)49(34-14-5-2-6-15-34)36-28-30-37(31-29-36)50-43-21-10-17-39-41-19-9-18-40-38-16-7-8-20-42(38)51(48(40)41)45-23-11-22-44(50)47(45)46(39)43/h1-31H.
What are the key properties of N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline?
N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline has a molecular weight of 649.80 g/mol, XLogP of 13.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaen-26-yl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 171416695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).