2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline

C64H46N4 — CID 58880987

IUPAC2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cccc(-c7ncc8ccccc8n7)c6)ccc4-5)cc3)ccc2-c2ccc(-c3cccc(-c4ncc5ccccc5n4)c3)cc21
InChIInChI=1S/C64H46N4/c1-63(2)55-33-43(23-27-51(55)53-29-25-45(35-57(53)63)41-13-9-15-47(31-41)61-65-37-49-11-5-7-17-59(49)67-61)39-19-21-40(22-20-39)44-24-28-52-54-30-26-46(36-58(54)64(3,4)56(52)34-44)42-14-10-16-48(32-42)62-66-38-50-12-6-8-18-60(50)68-62/h5-38H,1-4H3
InChIKeyNQYNRDALDNQMAP-UHFFFAOYSA-N
MW871.10 g/mol
LogP16.19
Rot. Bonds6

About 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline

2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline (PubChem CID 58880987) has the molecular formula C64H46N4 and a molecular weight of 871.10 g/mol. Its IUPAC name is 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline.

Molecular Properties

Compound Name2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline
PubChem CID58880987
Molecular FormulaC64H46N4
Molecular Weight871.10 g/mol
Exact Mass870.37
IUPAC Name2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cccc(-c7ncc8ccccc8n7)c6)ccc4-5)cc3)ccc2-c2ccc(-c3cccc(-c4ncc5ccccc5n4)c3)cc21
InChIInChI=1S/C64H46N4/c1-63(2)55-33-43(23-27-51(55)53-29-25-45(35-57(53)63)41-13-9-15-47(31-41)61-65-37-49-11-5-7-17-59(49)67-61)39-19-21-40(22-20-39)44-24-28-52-54-30-26-46(36-58(54)64(3,4)56(52)34-44)42-14-10-16-48(32-42)62-66-38-50-12-6-8-18-60(50)68-62/h5-38H,1-4H3
InChIKeyNQYNRDALDNQMAP-UHFFFAOYSA-N
XLogP16.19
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.10
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
The IUPAC name of 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline (CID 58880987) is 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline.
What is the SMILES notation for 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
The canonical SMILES for 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline is CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cccc(-c7ncc8ccccc8n7)c6)ccc4-5)cc3)ccc2-c2ccc(-c3cccc(-c4ncc5ccccc5n4)c3)cc21.
What is the InChIKey of 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
The InChIKey is NQYNRDALDNQMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N4/c1-63(2)55-33-43(23-27-51(55)53-29-25-45(35-57(53)63)41-13-9-15-47(31-41)61-65-37-49-11-5-7-17-59(49)67-61)39-19-21-40(22-20-39)44-24-28-52-54-30-26-46(36-58(54)64(3,4)56(52)34-44)42-14-10-16-48(32-42)62-66-38-50-12-6-8-18-60(50)68-62/h5-38H,1-4H3.
What are the key properties of 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline?
2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline has a molecular weight of 871.10 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-[4-[9,9-dimethyl-7-(3-quinazolin-2-ylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]quinazoline is sourced from PubChem (CID 58880987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).