10,22-bis(2-cyclohexylphenyl)-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

C48H42N2 — CID 168856521

IUPAC10,22-bis(2-cyclohexylphenyl)-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
SMILESc1ccc(C2CCCCC2)c(-c2ccc3c4c2c2ccccc2n4c2ccc(-c4ccccc4C4CCCCC4)c4c5ccccc5n3c42)c1
InChIInChI=1S/C48H42N2/c1-3-15-31(16-4-1)33-19-7-9-21-35(33)37-27-29-43-47-45(37)39-23-11-13-25-41(39)49(47)44-30-28-38(46-40-24-12-14-26-42(40)50(43)48(44)46)36-22-10-8-20-34(36)32-17-5-2-6-18-32/h7-14,19-32H,1-6,15-18H2
InChIKeyNWXQSHXPAJQGSP-UHFFFAOYSA-N
MW646.88 g/mol
LogP13.67
Rot. Bonds4

About 10,22-bis(2-cyclohexylphenyl)-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-bis(2-cyclohexylphenyl)-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 (PubChem CID 168856521) has the molecular formula C48H42N2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 10,22-bis(2-cyclohexylphenyl)-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.

Molecular Properties

Compound Name10,22-bis(2-cyclohexylphenyl)-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
PubChem CID168856521
Molecular FormulaC48H42N2
Molecular Weight646.88 g/mol
Exact Mass646.33
IUPAC Name10,22-bis(2-cyclohexylphenyl)-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
SMILESc1ccc(C2CCCCC2)c(-c2ccc3c4c2c2ccccc2n4c2ccc(-c4ccccc4C4CCCCC4)c4c5ccccc5n3c42)c1
InChIInChI=1S/C48H42N2/c1-3-15-31(16-4-1)33-19-7-9-21-35(33)37-27-29-43-47-45(37)39-23-11-13-25-41(39)49(47)44-30-28-38(46-40-24-12-14-26-42(40)50(43)48(44)46)36-22-10-8-20-34(36)32-17-5-2-6-18-32/h7-14,19-32H,1-6,15-18H2
InChIKeyNWXQSHXPAJQGSP-UHFFFAOYSA-N
XLogP13.67
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,22-bis(2-cyclohexylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,22-bis(2-cyclohexylphenyl)-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?
The IUPAC name of 10,22-bis(2-cyclohexylphenyl)-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 (CID 168856521) is 10,22-bis(2-cyclohexylphenyl)-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.
What is the SMILES notation for 10,22-bis(2-cyclohexylphenyl)-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?
The canonical SMILES for 10,22-bis(2-cyclohexylphenyl)-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 is c1ccc(C2CCCCC2)c(-c2ccc3c4c2c2ccccc2n4c2ccc(-c4ccccc4C4CCCCC4)c4c5ccccc5n3c42)c1.
What is the InChIKey of 10,22-bis(2-cyclohexylphenyl)-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?
The InChIKey is NWXQSHXPAJQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2/c1-3-15-31(16-4-1)33-19-7-9-21-35(33)37-27-29-43-47-45(37)39-23-11-13-25-41(39)49(47)44-30-28-38(46-40-24-12-14-26-42(40)50(43)48(44)46)36-22-10-8-20-34(36)32-17-5-2-6-18-32/h7-14,19-32H,1-6,15-18H2.
What are the key properties of 10,22-bis(2-cyclohexylphenyl)-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-bis(2-cyclohexylphenyl)-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 has a molecular weight of 646.88 g/mol, XLogP of 13.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,22-bis(2-cyclohexylphenyl)-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 is sourced from PubChem (CID 168856521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).