N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline

C48H32N2 — CID 174029539

IUPACN-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline
SMILESC(=NC(Nc1ccccc1)c1ccc2c(c1)-c1cccc3cccc-2c13)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1
InChIInChI=1S/C48H32N2/c1-2-14-37(15-3-1)50-48(36-25-26-40-41-18-8-12-33-13-9-19-42(47(33)41)45(40)29-36)49-30-31-20-22-34(23-21-31)46-39-17-7-5-11-35(39)28-44-38-16-6-4-10-32(38)24-27-43(44)46/h1-30,48,50H
InChIKeyOZABSZNQKHZXBF-UHFFFAOYSA-N
MW636.80 g/mol
LogP12.84
Rot. Bonds6

About N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline

N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline (PubChem CID 174029539) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline.

Molecular Properties

Compound NameN-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline
PubChem CID174029539
Molecular FormulaC48H32N2
Molecular Weight636.80 g/mol
Exact Mass636.26
IUPAC NameN-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline
SMILESC(=NC(Nc1ccccc1)c1ccc2c(c1)-c1cccc3cccc-2c13)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1
InChIInChI=1S/C48H32N2/c1-2-14-37(15-3-1)50-48(36-25-26-40-41-18-8-12-33-13-9-19-42(47(33)41)45(40)29-36)49-30-31-20-22-34(23-21-31)46-39-17-7-5-11-35(39)28-44-38-16-6-4-10-32(38)24-27-43(44)46/h1-30,48,50H
InChIKeyOZABSZNQKHZXBF-UHFFFAOYSA-N
XLogP12.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 512.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-(4-benzo[a]anthracen-7-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 171045361
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
(Z)-3-benzo[a]anthracen-7-yl-3-[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-1-(4-phenylphenyl)prop-2-en-1-amine
CID 167253559
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
CID 167249846
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
hexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5,7,9,11,13(24),14,16,18,20,22-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9(24),10,12,14(23),15,17,19,21-dodecaene;hexacyclo[11.10.1.03,8.09,24.014,23.016,21]tetracosa-1,3,5,7,9(24),10,12,14,16,18,20,22-dodecaene;hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16,18,20(24),21-dodecaene;pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene;pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene;triphenylene
CID 159976074
4-[3-[[[amino-(2-phenylphenyl)methyl]amino]-[[4-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)phenyl]methylideneamino]methyl]phenyl]benzonitrile
CID 174029488
N-phenanthren-2-yl-N-(4-phenylphenyl)fluoranthen-8-amine
CID 166875448
19-fluoranthen-8-yl-3,10-diphenylheptacyclo[14.11.1.02,11.04,9.012,28.017,26.020,25]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
CID 58454238
4-(7-phenylbenzo[a]anthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045026
9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726

Frequently Asked Questions

What is the IUPAC name of N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline?
The IUPAC name of N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline (CID 174029539) is N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline.
What is the SMILES notation for N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline?
The canonical SMILES for N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline is C(=NC(Nc1ccccc1)c1ccc2c(c1)-c1cccc3cccc-2c13)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)cc1.
What is the InChIKey of N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline?
The InChIKey is OZABSZNQKHZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2/c1-2-14-37(15-3-1)50-48(36-25-26-40-41-18-8-12-33-13-9-19-42(47(33)41)45(40)29-36)49-30-31-20-22-34(23-21-31)46-39-17-7-5-11-35(39)28-44-38-16-6-4-10-32(38)24-27-43(44)46/h1-30,48,50H.
What are the key properties of N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline?
N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline has a molecular weight of 636.80 g/mol, XLogP of 12.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline is sourced from PubChem (CID 174029539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).