7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene

C62H40N6 — CID 89416915

IUPAC7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene
SMILESCn1cc2ccc3c(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc4cc5c(cc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c6ccc7cn(C)nc7c65)cc4c3c2n1
InChIInChI=1S/C62H40N6/c1-65-35-37-27-29-45-53(49-23-13-21-47-43-19-9-11-25-55(43)67(61(47)49)41-15-5-3-6-16-41)33-39-32-52-40(31-51(39)57(45)59(37)63-65)34-54(46-30-28-38-36-66(2)64-60(38)58(46)52)50-24-14-22-48-44-20-10-12-26-56(44)68(62(48)50)42-17-7-4-8-18-42/h3-36H,1-2H3
InChIKeyJGYUUYWGYVIMKD-UHFFFAOYSA-N
MW869.04 g/mol
LogP15.60
Rot. Bonds4

About 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene

7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene (PubChem CID 89416915) has the molecular formula C62H40N6 and a molecular weight of 869.04 g/mol. Its IUPAC name is 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene.

Molecular Properties

Compound Name7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene
PubChem CID89416915
Molecular FormulaC62H40N6
Molecular Weight869.04 g/mol
Exact Mass868.33
IUPAC Name7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene
SMILESCn1cc2ccc3c(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc4cc5c(cc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c6ccc7cn(C)nc7c65)cc4c3c2n1
InChIInChI=1S/C62H40N6/c1-65-35-37-27-29-45-53(49-23-13-21-47-43-19-9-11-25-55(43)67(61(47)49)41-15-5-3-6-16-41)33-39-32-52-40(31-51(39)57(45)59(37)63-65)34-54(46-30-28-38-36-66(2)64-60(38)58(46)52)50-24-14-22-48-44-20-10-12-26-56(44)68(62(48)50)42-17-7-4-8-18-42/h3-36H,1-2H3
InChIKeyJGYUUYWGYVIMKD-UHFFFAOYSA-N
XLogP15.60
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
The IUPAC name of 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene (CID 89416915) is 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene.
What is the SMILES notation for 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
The canonical SMILES for 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene is Cn1cc2ccc3c(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc4cc5c(cc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c6ccc7cn(C)nc7c65)cc4c3c2n1.
What is the InChIKey of 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
The InChIKey is JGYUUYWGYVIMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N6/c1-65-35-37-27-29-45-53(49-23-13-21-47-43-19-9-11-25-55(43)67(61(47)49)41-15-5-3-6-16-41)33-39-32-52-40(31-51(39)57(45)59(37)63-65)34-54(46-30-28-38-36-66(2)64-60(38)58(46)52)50-24-14-22-48-44-20-10-12-26-56(44)68(62(48)50)42-17-7-4-8-18-42/h3-36H,1-2H3.
What are the key properties of 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene?
7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene has a molecular weight of 869.04 g/mol, XLogP of 15.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,21-dimethyl-13,27-bis(9-phenylcarbazol-1-yl)-6,7,20,21-tetrazaheptacyclo[15.11.0.03,15.04,12.05,9.018,26.019,23]octacosa-1,3,5,8,10,12,14,16,18(26),19,22,24,27-tridecaene is sourced from PubChem (CID 89416915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).