14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene

C48H31BrN4 — CID 90365400

IUPAC14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
SMILESBrc1ccc2c(c1)c1ccn(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c1c1ccn(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c21
InChIInChI=1S/C48H31BrN4/c49-36-21-22-39-42(27-36)40-23-25-52(37-28-43(32-13-5-1-6-14-32)50-44(29-37)33-15-7-2-8-16-33)48(40)41-24-26-53(47(39)41)38-30-45(34-17-9-3-10-18-34)51-46(31-38)35-19-11-4-12-20-35/h1-31H
InChIKeyUDHFXIVDYQLXDI-UHFFFAOYSA-N
MW743.71 g/mol
LogP12.95
Rot. Bonds6

About 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene

14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene (PubChem CID 90365400) has the molecular formula C48H31BrN4 and a molecular weight of 743.71 g/mol. Its IUPAC name is 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene.

Molecular Properties

Compound Name14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
PubChem CID90365400
Molecular FormulaC48H31BrN4
Molecular Weight743.71 g/mol
Exact Mass742.17
IUPAC Name14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
SMILESBrc1ccc2c(c1)c1ccn(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c1c1ccn(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c21
InChIInChI=1S/C48H31BrN4/c49-36-21-22-39-42(27-36)40-23-25-52(37-28-43(32-13-5-1-6-14-32)50-44(29-37)33-15-7-2-8-16-33)48(40)41-24-26-53(47(39)41)38-30-45(34-17-9-3-10-18-34)51-46(31-38)35-19-11-4-12-20-35/h1-31H
InChIKeyUDHFXIVDYQLXDI-UHFFFAOYSA-N
XLogP12.95
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.71
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The IUPAC name of 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene (CID 90365400) is 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene.
What is the SMILES notation for 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The canonical SMILES for 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene is Brc1ccc2c(c1)c1ccn(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c1c1ccn(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)c21.
What is the InChIKey of 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
The InChIKey is UDHFXIVDYQLXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BrN4/c49-36-21-22-39-42(27-36)40-23-25-52(37-28-43(32-13-5-1-6-14-32)50-44(29-37)33-15-7-2-8-16-33)48(40)41-24-26-53(47(39)41)38-30-45(34-17-9-3-10-18-34)51-46(31-38)35-19-11-4-12-20-35/h1-31H.
What are the key properties of 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene?
14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene has a molecular weight of 743.71 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-3,8-bis(2,6-diphenyl-4-pyridinyl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene is sourced from PubChem (CID 90365400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).