10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine

C52H42N4 — CID 170075410

IUPAC10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine
SMILESCc1ccccc1N(C1=CC=CCC1C)c1ccc2c3c1c1ccccc1n3c1ccc(N(c3ccccc3C)c3ccccc3C)c3c4ccccc4n2c31
InChIInChI=1S/C52H42N4/c1-33-17-5-11-23-39(33)53(40-24-12-6-18-34(40)2)45-29-31-47-51-49(45)37-21-9-15-27-43(37)55(51)48-32-30-46(50-38-22-10-16-28-44(38)56(47)52(48)50)54(41-25-13-7-19-35(41)3)42-26-14-8-20-36(42)4/h5-19,21-32,36H,20H2,1-4H3
InChIKeyDVSHIXLMISDMER-UHFFFAOYSA-N
MW722.94 g/mol
LogP14.26
Rot. Bonds6

About 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine

10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine (PubChem CID 170075410) has the molecular formula C52H42N4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine.

Molecular Properties

Compound Name10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine
PubChem CID170075410
Molecular FormulaC52H42N4
Molecular Weight722.94 g/mol
Exact Mass722.34
IUPAC Name10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine
SMILESCc1ccccc1N(C1=CC=CCC1C)c1ccc2c3c1c1ccccc1n3c1ccc(N(c3ccccc3C)c3ccccc3C)c3c4ccccc4n2c31
InChIInChI=1S/C52H42N4/c1-33-17-5-11-23-39(33)53(40-24-12-6-18-34(40)2)45-29-31-47-51-49(45)37-21-9-15-27-43(37)55(51)48-32-30-46(50-38-22-10-16-28-44(38)56(47)52(48)50)54(41-25-13-7-19-35(41)3)42-26-14-8-20-36(42)4/h5-19,21-32,36H,20H2,1-4H3
InChIKeyDVSHIXLMISDMER-UHFFFAOYSA-N
XLogP14.26
TPSA15.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.94
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine with MolForge

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Related Compounds

13-N,28-N-bis(2-methylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138507053
4-N-[4-(N-(6-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 155105871
13-N,28-N-bis(2-methylphenyl)-13-N,28-N,3,18-tetraphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 155308809
10,23-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 170037800
10-N,10-N,23-N,23-N-tetraphenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene-10,23-diamine
CID 168856514
13-N,28-N-bis(3-methyl-2-phenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 168724380
9-(6-methylcyclohexa-1,3-dien-1-yl)carbazole
CID 152848775
12,24,29-trimethyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 170187647
N,N,24,29-tetraphenyl-15,20-diazanonacyclo[18.10.1.14,8.02,19.03,16.09,14.021,26.027,31.015,32]dotriaconta-1(30),2(19),3(16),4(32),5,7,9,11,13,17,21(26),22,24,27(31),28-pentadecaen-7-amine
CID 167105094
13,13-dimethyl-N-(6-methylcyclohexa-1,3-dien-1-yl)-N-(2-methylphenyl)-5-[4-(9-phenylxanthen-9-yl)phenyl]-[1]benzofuro[2,3-a]acridin-2-amine
CID 163458949
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-N-dibenzothiophen-1-yl-N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]dibenzofuran-3-amine
CID 145354333
13-N,28-N-bis(2,5-dimethylphenyl)-13-N,28-N-bis(2-phenyl-4-propan-2-ylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 168724348

Frequently Asked Questions

What is the IUPAC name of 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine?
The IUPAC name of 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine (CID 170075410) is 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine.
What is the SMILES notation for 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine?
The canonical SMILES for 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine is Cc1ccccc1N(C1=CC=CCC1C)c1ccc2c3c1c1ccccc1n3c1ccc(N(c3ccccc3C)c3ccccc3C)c3c4ccccc4n2c31.
What is the InChIKey of 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine?
The InChIKey is DVSHIXLMISDMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4/c1-33-17-5-11-23-39(33)53(40-24-12-6-18-34(40)2)45-29-31-47-51-49(45)37-21-9-15-27-43(37)55(51)48-32-30-46(50-38-22-10-16-28-44(38)56(47)52(48)50)54(41-25-13-7-19-35(41)3)42-26-14-8-20-36(42)4/h5-19,21-32,36H,20H2,1-4H3.
What are the key properties of 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine?
10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine has a molecular weight of 722.94 g/mol, XLogP of 14.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N-(6-methylcyclohexa-1,3-dien-1-yl)-10-N,22-N,22-N-tris(2-methylphenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaene-10,22-diamine is sourced from PubChem (CID 170075410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).