aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine

C48H48N4 — CID 144943168

IUPACaniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine
SMILESCC.NCc1ccc(-c2ccc(-n3c4c(c5c6ccccc6ccc53)-c3ccccc3CC4)cc2)cc1.NCc1ccccc1.Nc1ccccc1
InChIInChI=1S/C33H26N2.C7H9N.C6H7N.C2H6/c34-21-22-9-11-23(12-10-22)24-13-17-27(18-14-24)35-30-19-15-25-5-1-3-7-28(25)32(30)33-29-8-4-2-6-26(29)16-20-31(33)35;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;1-2/h1-15,17-19H,16,20-21,34H2;1-5H,6,8H2;1-5H,7H2;1-2H3
InChIKeyTZIWOCLLIOSJJG-UHFFFAOYSA-N
MW680.94 g/mol
LogP11.12
Rot. Bonds4

About aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine

aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine (PubChem CID 144943168) has the molecular formula C48H48N4 and a molecular weight of 680.94 g/mol. Its IUPAC name is aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine.

Molecular Properties

Compound Nameaniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine
PubChem CID144943168
Molecular FormulaC48H48N4
Molecular Weight680.94 g/mol
Exact Mass680.39
IUPAC Nameaniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine
SMILESCC.NCc1ccc(-c2ccc(-n3c4c(c5c6ccccc6ccc53)-c3ccccc3CC4)cc2)cc1.NCc1ccccc1.Nc1ccccc1
InChIInChI=1S/C33H26N2.C7H9N.C6H7N.C2H6/c34-21-22-9-11-23(12-10-22)24-13-17-27(18-14-24)35-30-19-15-25-5-1-3-7-28(25)32(30)33-29-8-4-2-6-26(29)16-20-31(33)35;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;1-2/h1-15,17-19H,16,20-21,34H2;1-5H,6,8H2;1-5H,7H2;1-2H3
InChIKeyTZIWOCLLIOSJJG-UHFFFAOYSA-N
XLogP11.12
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 511.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine 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

12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
CID 145051758
2,3,5-tris(benzo[c]carbazol-7-yl)-6-(5,6-dihydrobenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 155417355
7-[4-(4-methylphenyl)phenyl]-10-naphthalen-1-ylbenzo[c]carbazole
CID 123149938
4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-diphenylaniline;ethane
CID 144741395
12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449213
12-[4-[3-(4-ethylphenyl)-10-phenylanthracen-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377434
12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 86675838
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
7-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]benzo[c]carbazole
CID 20781618
6-phenyl-15-[[4-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]phenyl]methyl]-6-azaheptacyclo[15.12.0.02,14.05,13.07,12.018,27.019,24]nonacosa-1(17),2(14),3,5(13),7,9,11,18(27),19,21,23,28-dodecaene
CID 145347826
12-[4-[10-phenyl-3-(4-phenylphenyl)anthracen-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377435
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-fluoren-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163768315

Frequently Asked Questions

What is the IUPAC name of aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine?
The IUPAC name of aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine (CID 144943168) is aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine.
What is the SMILES notation for aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine?
The canonical SMILES for aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine is CC.NCc1ccc(-c2ccc(-n3c4c(c5c6ccccc6ccc53)-c3ccccc3CC4)cc2)cc1.NCc1ccccc1.Nc1ccccc1.
What is the InChIKey of aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine?
The InChIKey is TZIWOCLLIOSJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2.C7H9N.C6H7N.C2H6/c34-21-22-9-11-23(12-10-22)24-13-17-27(18-14-24)35-30-19-15-25-5-1-3-7-28(25)32(30)33-29-8-4-2-6-26(29)16-20-31(33)35;8-6-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;1-2/h1-15,17-19H,16,20-21,34H2;1-5H,6,8H2;1-5H,7H2;1-2H3.
What are the key properties of aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine?
aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine has a molecular weight of 680.94 g/mol, XLogP of 11.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;[4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaen-12-yl)phenyl]phenyl]methanamine;ethane;phenylmethanamine is sourced from PubChem (CID 144943168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).