N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine

C54H35F10N5 — CID 122659613

IUPACN-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine
SMILESCC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)nc3)c3c(F)c(F)c(F)c(F)c3F)cc2)ccc1-c1ccc(N(c2ccc(-c3ccccc3)nc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C54H35F10N5/c1-54(2,3)69-40(32-14-18-34(19-15-32)67(52-48(61)44(57)42(55)45(58)49(52)62)36-22-24-38(65-28-36)30-10-6-4-7-11-30)26-27-41(69)33-16-20-35(21-17-33)68(53-50(63)46(59)43(56)47(60)51(53)64)37-23-25-39(66-29-37)31-12-8-5-9-13-31/h4-29H,1-3H3
InChIKeySYWBHAXNRRUCSK-UHFFFAOYSA-N
MW943.89 g/mol
LogP16.03
Rot. Bonds10

About N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine

N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine (PubChem CID 122659613) has the molecular formula C54H35F10N5 and a molecular weight of 943.89 g/mol. Its IUPAC name is N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine.

Molecular Properties

Compound NameN-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine
PubChem CID122659613
Molecular FormulaC54H35F10N5
Molecular Weight943.89 g/mol
Exact Mass943.27
IUPAC NameN-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine
SMILESCC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)nc3)c3c(F)c(F)c(F)c(F)c3F)cc2)ccc1-c1ccc(N(c2ccc(-c3ccccc3)nc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C54H35F10N5/c1-54(2,3)69-40(32-14-18-34(19-15-32)67(52-48(61)44(57)42(55)45(58)49(52)62)36-22-24-38(65-28-36)30-10-6-4-7-11-30)26-27-41(69)33-16-20-35(21-17-33)68(53-50(63)46(59)43(56)47(60)51(53)64)37-23-25-39(66-29-37)31-12-8-5-9-13-31/h4-29H,1-3H3
InChIKeySYWBHAXNRRUCSK-UHFFFAOYSA-N
XLogP16.03
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.89
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine?
The IUPAC name of N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine (CID 122659613) is N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine.
What is the SMILES notation for N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine?
The canonical SMILES for N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine is CC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)nc3)c3c(F)c(F)c(F)c(F)c3F)cc2)ccc1-c1ccc(N(c2ccc(-c3ccccc3)nc2)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine?
The InChIKey is SYWBHAXNRRUCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35F10N5/c1-54(2,3)69-40(32-14-18-34(19-15-32)67(52-48(61)44(57)42(55)45(58)49(52)62)36-22-24-38(65-28-36)30-10-6-4-7-11-30)26-27-41(69)33-16-20-35(21-17-33)68(53-50(63)46(59)43(56)47(60)51(53)64)37-23-25-39(66-29-37)31-12-8-5-9-13-31/h4-29H,1-3H3.
What are the key properties of N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine?
N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine has a molecular weight of 943.89 g/mol, XLogP of 16.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-tert-butyl-5-[4-(2,3,4,5,6-pentafluoro-N-(6-phenyl-3-pyridinyl)anilino)phenyl]pyrrol-2-yl]phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-6-phenylpyridin-3-amine is sourced from PubChem (CID 122659613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).