6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine

C53H36ClN5O2 — CID 102411308

IUPAC6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(Nc2cc3ccccc3c3c2OC(c2ccccc2)(c2ccccc2)C=C3)nc(Nc2cc3ccccc3c3c2OC(c2ccccc2)(c2ccccc2)C=C3)n1
InChIInChI=1S/C53H36ClN5O2/c54-49-57-50(55-45-33-35-17-13-15-27-41(35)43-29-31-52(60-47(43)45,37-19-5-1-6-20-37)38-21-7-2-8-22-38)59-51(58-49)56-46-34-36-18-14-16-28-42(36)44-30-32-53(61-48(44)46,39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-34H,(H2,55,56,57,58,59)
InChIKeyHTZWYXOJIJJACW-UHFFFAOYSA-N
MW810.36 g/mol
LogP13.02
Rot. Bonds8

About 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 102411308) has the molecular formula C53H36ClN5O2 and a molecular weight of 810.36 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine
PubChem CID102411308
Molecular FormulaC53H36ClN5O2
Molecular Weight810.36 g/mol
Exact Mass809.26
IUPAC Name6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(Nc2cc3ccccc3c3c2OC(c2ccccc2)(c2ccccc2)C=C3)nc(Nc2cc3ccccc3c3c2OC(c2ccccc2)(c2ccccc2)C=C3)n1
InChIInChI=1S/C53H36ClN5O2/c54-49-57-50(55-45-33-35-17-13-15-27-41(35)43-29-31-52(60-47(43)45,37-19-5-1-6-20-37)38-21-7-2-8-22-38)59-51(58-49)56-46-34-36-18-14-16-28-42(36)44-30-32-53(61-48(44)46,39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-34H,(H2,55,56,57,58,59)
InChIKeyHTZWYXOJIJJACW-UHFFFAOYSA-N
XLogP13.02
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.36
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine (CID 102411308) is 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine is Clc1nc(Nc2cc3ccccc3c3c2OC(c2ccccc2)(c2ccccc2)C=C3)nc(Nc2cc3ccccc3c3c2OC(c2ccccc2)(c2ccccc2)C=C3)n1.
What is the InChIKey of 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HTZWYXOJIJJACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36ClN5O2/c54-49-57-50(55-45-33-35-17-13-15-27-41(35)43-29-31-52(60-47(43)45,37-19-5-1-6-20-37)38-21-7-2-8-22-38)59-51(58-49)56-46-34-36-18-14-16-28-42(36)44-30-32-53(61-48(44)46,39-23-9-3-10-24-39)40-25-11-4-12-26-40/h1-34H,(H2,55,56,57,58,59).
What are the key properties of 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 810.36 g/mol, XLogP of 13.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-bis(3,3-diphenylbenzo[f]chromen-5-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 102411308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).