7,21-dimethyl-13,27-bis(9-phenylcarbazol-3-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 89416913

IUPAC7,21-dimethyl-13,27-bis(9-phenylcarbazol-3-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(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4cc5c(cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccc7cn(C)nc7c65)cc4c3c2n1
InChIInChI=1S/C62H40N6/c1-65-35-39-21-25-47-49(37-23-27-57-53(29-37)45-17-9-11-19-55(45)67(57)43-13-5-3-6-14-43)31-41-34-52-42(33-51(41)59(47)61(39)63-65)32-50(48-26-22-40-36-66(2)64-62(40)60(48)52)38-24-28-58-54(30-38)46-18-10-12-20-56(46)68(58)44-15-7-4-8-16-44/h3-36H,1-2H3
InChIKeyNVAJMUKQYUQNPX-UHFFFAOYSA-N
MW869.04 g/mol
LogP15.60
Rot. Bonds4

About 7,21-dimethyl-13,27-bis(9-phenylcarbazol-3-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-3-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 89416913) 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-3-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-3-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 CID89416913
Molecular FormulaC62H40N6
Molecular Weight869.04 g/mol
Exact Mass868.33
IUPAC Name7,21-dimethyl-13,27-bis(9-phenylcarbazol-3-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(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4cc5c(cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccc7cn(C)nc7c65)cc4c3c2n1
InChIInChI=1S/C62H40N6/c1-65-35-39-21-25-47-49(37-23-27-57-53(29-37)45-17-9-11-19-55(45)67(57)43-13-5-3-6-14-43)31-41-34-52-42(33-51(41)59(47)61(39)63-65)32-50(48-26-22-40-36-66(2)64-62(40)60(48)52)38-24-28-58-54(30-38)46-18-10-12-20-56(46)68(58)44-15-7-4-8-16-44/h3-36H,1-2H3
InChIKeyNVAJMUKQYUQNPX-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-3-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-3-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-3-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 89416913) is 7,21-dimethyl-13,27-bis(9-phenylcarbazol-3-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-3-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-3-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(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc4cc5c(cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c6ccc7cn(C)nc7c65)cc4c3c2n1.
What is the InChIKey of 7,21-dimethyl-13,27-bis(9-phenylcarbazol-3-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 NVAJMUKQYUQNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N6/c1-65-35-39-21-25-47-49(37-23-27-57-53(29-37)45-17-9-11-19-55(45)67(57)43-13-5-3-6-14-43)31-41-34-52-42(33-51(41)59(47)61(39)63-65)32-50(48-26-22-40-36-66(2)64-62(40)60(48)52)38-24-28-58-54(30-38)46-18-10-12-20-56(46)68(58)44-15-7-4-8-16-44/h3-36H,1-2H3.
What are the key properties of 7,21-dimethyl-13,27-bis(9-phenylcarbazol-3-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-3-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-3-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 89416913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).