23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine

C33H22N2 — CID 129097152

IUPAC23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine
SMILESCc1ccc(-c2cc(N)cc3c4cccc5cc6c7cc(N)cc8cccc(c87)c6c(c23)c54)cc1
InChIInChI=1S/C33H22N2/c1-17-8-10-18(11-9-17)25-14-22(35)16-27-23-6-2-5-20-13-26-28-15-21(34)12-19-4-3-7-24(29(19)28)31(26)33(30(20)23)32(25)27/h2-16H,34-35H2,1H3
InChIKeyNTPUJKFQZQKJJC-UHFFFAOYSA-N
MW446.55 g/mol
LogP8.62
Rot. Bonds1

About 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine

23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine (PubChem CID 129097152) has the molecular formula C33H22N2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine.

Molecular Properties

Compound Name23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine
PubChem CID129097152
Molecular FormulaC33H22N2
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine
SMILESCc1ccc(-c2cc(N)cc3c4cccc5cc6c7cc(N)cc8cccc(c87)c6c(c23)c54)cc1
InChIInChI=1S/C33H22N2/c1-17-8-10-18(11-9-17)25-14-22(35)16-27-23-6-2-5-20-13-26-28-15-21(34)12-19-4-3-7-24(29(19)28)31(26)33(30(20)23)32(25)27/h2-16H,34-35H2,1H3
InChIKeyNTPUJKFQZQKJJC-UHFFFAOYSA-N
XLogP8.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine with MolForge

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Related Compounds

1-(3,5-dimethylphenyl)perylene
CID 20517158
2-(4-methylphenyl)hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 58734352
4-methyloctacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,22,24-pentadecaene
CID 101455015
ethane;3-(4-methylphenyl)perylene
CID 91033625
8-(4-methylphenyl)-5-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282122
N,N-dimethyl-4-[10-(4-methylphenyl)pyren-4-yl]aniline
CID 159045938
1-(2,5-dimethylphenyl)perylene
CID 173065408
fluoranthen-2-amine
CID 25757
16-methyl-8-(6-methylnaphthalen-1-yl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59090434
4,9-dimethyl-13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19,21,23-tridecaene;8-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19,21,23-tridecaene;13-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1,3,5,7(26),8,10,12,14,16,18(25),19,21,23-tridecaene;23-phenylheptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7(26),8,10,13,15,17,19(24),20,22-tridecaene
CID 159143720
ethane;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 90911318
2,9,10-trimethylperylene
CID 58193405

Frequently Asked Questions

What is the IUPAC name of 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine?
The IUPAC name of 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine (CID 129097152) is 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine.
What is the SMILES notation for 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine?
The canonical SMILES for 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine is Cc1ccc(-c2cc(N)cc3c4cccc5cc6c7cc(N)cc8cccc(c87)c6c(c23)c54)cc1.
What is the InChIKey of 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine?
The InChIKey is NTPUJKFQZQKJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2/c1-17-8-10-18(11-9-17)25-14-22(35)16-27-23-6-2-5-20-13-26-28-15-21(34)12-19-4-3-7-24(29(19)28)31(26)33(30(20)23)32(25)27/h2-16H,34-35H2,1H3.
What are the key properties of 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine?
23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine has a molecular weight of 446.55 g/mol, XLogP of 8.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(4-methylphenyl)heptacyclo[12.10.1.13,7.02,12.018,25.019,24.011,26]hexacosa-1(25),2(12),3,5,7,9,11(26),13,15,17,19(24),20,22-tridecaene-9,21-diamine is sourced from PubChem (CID 129097152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).