N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine

C50H37NO — CID 142340766

IUPACN-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine
SMILESC=C/C=C\c1oc2c(-c3ccc(N(c4ccc5c(c4)-c4cccc6cccc-5c46)c4cccc5c4-c4ccccc4C5(C)C)cc3)cccc2c1C
InChIInChI=1S/C50H37NO/c1-5-6-23-46-31(2)36-16-11-17-37(49(36)52-46)32-24-26-34(27-25-32)51(45-22-12-21-44-48(45)41-15-7-8-20-43(41)50(44,3)4)35-28-29-38-39-18-9-13-33-14-10-19-40(47(33)39)42(38)30-35/h5-30H,1H2,2-4H3/b23-6-
InChIKeyQFLHXSZGHBLGQR-OUBWWKSTSA-N
MW667.85 g/mol
LogP14.18
Rot. Bonds6

About N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine

N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine (PubChem CID 142340766) has the molecular formula C50H37NO and a molecular weight of 667.85 g/mol. Its IUPAC name is N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine.

Molecular Properties

Compound NameN-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine
PubChem CID142340766
Molecular FormulaC50H37NO
Molecular Weight667.85 g/mol
Exact Mass667.29
IUPAC NameN-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine
SMILESC=C/C=C\c1oc2c(-c3ccc(N(c4ccc5c(c4)-c4cccc6cccc-5c46)c4cccc5c4-c4ccccc4C5(C)C)cc3)cccc2c1C
InChIInChI=1S/C50H37NO/c1-5-6-23-46-31(2)36-16-11-17-37(49(36)52-46)32-24-26-34(27-25-32)51(45-22-12-21-44-48(45)41-15-7-8-20-43(41)50(44,3)4)35-28-29-38-39-18-9-13-33-14-10-19-40(47(33)39)42(38)30-35/h5-30H,1H2,2-4H3/b23-6-
InChIKeyQFLHXSZGHBLGQR-OUBWWKSTSA-N
XLogP14.18
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-4-amine
CID 142340616
N-(4-dibenzofuran-4-ylphenyl)-N-(3-fluoranthen-1-ylphenyl)-9,9-dimethylfluoren-4-amine
CID 139499277
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[3-(6-phenyldibenzofuran-4-yl)phenyl]fluoren-3-amine
CID 139568121
N-(4-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 139567960
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]fluoren-2-amine
CID 169060883
N-(4-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 139567835
9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)fluoren-4-amine
CID 177122090
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylnaphthalen-1-yl)phenyl]fluoren-4-amine
CID 139355193
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-6-phenyldibenzofuran-1-amine
CID 172544887
N-[3-(3-fluoranthen-8-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-4-amine
CID 139499112
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 139568351
N-[4-(2-dibenzofuran-4-ylphenyl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 154960896

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine?
The IUPAC name of N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine (CID 142340766) is N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine.
What is the SMILES notation for N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine?
The canonical SMILES for N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine is C=C/C=C\c1oc2c(-c3ccc(N(c4ccc5c(c4)-c4cccc6cccc-5c46)c4cccc5c4-c4ccccc4C5(C)C)cc3)cccc2c1C.
What is the InChIKey of N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine?
The InChIKey is QFLHXSZGHBLGQR-OUBWWKSTSA-N. The full InChI is InChI=1S/C50H37NO/c1-5-6-23-46-31(2)36-16-11-17-37(49(36)52-46)32-24-26-34(27-25-32)51(45-22-12-21-44-48(45)41-15-7-8-20-43(41)50(44,3)4)35-28-29-38-39-18-9-13-33-14-10-19-40(47(33)39)42(38)30-35/h5-30H,1H2,2-4H3/b23-6-.
What are the key properties of N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine?
N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine has a molecular weight of 667.85 g/mol, XLogP of 14.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]-N-(9,9-dimethylfluoren-4-yl)fluoranthen-8-amine is sourced from PubChem (CID 142340766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).