N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline

C71H49N — CID 142614451

IUPACN-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline
SMILESC(=C\c1ccc(-c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1)\C(=C/C=C/Nc1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C71H49N/c1-3-21-56(22-4-1)71(57-23-5-2-6-24-57)69-32-16-15-31-65(69)68-46-53(41-44-70(68)71)50-36-33-49(34-37-50)35-38-51(66-47-54-18-7-9-25-59(54)61-27-11-13-29-63(61)66)20-17-45-72-58-42-39-52(40-43-58)67-48-55-19-8-10-26-60(55)62-28-12-14-30-64(62)67/h1-48,72H/b38-35-,45-17+,51-20+
InChIKeyRTLJVALYCXVHMT-YDNQRHBPSA-N
MW916.18 g/mol
LogP18.72
Rot. Bonds10

About N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline

N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline (PubChem CID 142614451) has the molecular formula C71H49N and a molecular weight of 916.18 g/mol. Its IUPAC name is N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline.

Molecular Properties

Compound NameN-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline
PubChem CID142614451
Molecular FormulaC71H49N
Molecular Weight916.18 g/mol
Exact Mass915.39
IUPAC NameN-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline
SMILESC(=C\c1ccc(-c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1)\C(=C/C=C/Nc1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C71H49N/c1-3-21-56(22-4-1)71(57-23-5-2-6-24-57)69-32-16-15-31-65(69)68-46-53(41-44-70(68)71)50-36-33-49(34-37-50)35-38-51(66-47-54-18-7-9-25-59(54)61-27-11-13-29-63(61)66)20-17-45-72-58-42-39-52(40-43-58)67-48-55-19-8-10-26-60(55)62-28-12-14-30-64(62)67/h1-48,72H/b38-35-,45-17+,51-20+
InChIKeyRTLJVALYCXVHMT-YDNQRHBPSA-N
XLogP18.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.18
LogP ≤ 518.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E,3E)-4-phenanthren-9-ylhexa-1,3,5-trienyl]-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 154935961
4-phenyl-N-[(1E,3E,5Z)-4-phenyl-6-(2'-phenylspiro[benzo[b]fluorene-11,9'-fluorene]-6-yl)hexa-1,3,5-trienyl]aniline
CID 145144933
9-[4-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenanthrene
CID 123590616
N-[(1E,3E,5Z)-4-phenyl-6-(4-spiro[9H-indeno[1,2-a]indene-10,9'-fluorene]-2-ylphenyl)hexa-1,3,5-trienyl]naphthalen-2-amine
CID 145291722
9-[4-chloro-2-(9,9-diphenylfluoren-3-yl)phenyl]phenanthrene
CID 139546670
3,9,9-triphenylfluorene
CID 140844354
1,3,4-trideuterio-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-2-amine
CID 153471352
N-(4-phenanthren-9-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 142754283
N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614746
9,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[(1E,3E)-3-phenylhexa-1,3,5-trienyl]phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)phenyl]fluoren-2-amine
CID 153471197
2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 164949544
N-(9,9-diphenylfluoren-3-yl)-N-[4-[4-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304018

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline?
The IUPAC name of N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline (CID 142614451) is N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline.
What is the SMILES notation for N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline?
The canonical SMILES for N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline is C(=C\c1ccc(-c2ccc3c(c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1)\C(=C/C=C/Nc1ccc(-c2cc3ccccc3c3ccccc23)cc1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline?
The InChIKey is RTLJVALYCXVHMT-YDNQRHBPSA-N. The full InChI is InChI=1S/C71H49N/c1-3-21-56(22-4-1)71(57-23-5-2-6-24-57)69-32-16-15-31-65(69)68-46-53(41-44-70(68)71)50-36-33-49(34-37-50)35-38-51(66-47-54-18-7-9-25-59(54)61-27-11-13-29-63(61)66)20-17-45-72-58-42-39-52(40-43-58)67-48-55-19-8-10-26-60(55)62-28-12-14-30-64(62)67/h1-48,72H/b38-35-,45-17+,51-20+.
What are the key properties of N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline?
N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline has a molecular weight of 916.18 g/mol, XLogP of 18.72, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,5Z)-6-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4-phenanthren-9-ylhexa-1,3,5-trienyl]-4-phenanthren-9-ylaniline is sourced from PubChem (CID 142614451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).