10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]

C39H23N3 — CID 158640756

IUPAC10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)c1
InChIInChI=1S/C39H23N3/c1-40-28-23-27(24-29(25-28)41-2)26-19-21-30(22-20-26)42-37-17-9-7-15-35(37)39(36-16-8-10-18-38(36)42)33-13-5-3-11-31(33)32-12-4-6-14-34(32)39/h3-25H
InChIKeyKPFKHZRFEHOREU-UHFFFAOYSA-N
MW533.63 g/mol
LogP10.60
Rot. Bonds2

About 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]

10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene] (PubChem CID 158640756) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene].

Molecular Properties

Compound Name10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
PubChem CID158640756
Molecular FormulaC39H23N3
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
SMILES[C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)c1
InChIInChI=1S/C39H23N3/c1-40-28-23-27(24-29(25-28)41-2)26-19-21-30(22-20-26)42-37-17-9-7-15-35(37)39(36-16-8-10-18-38(36)42)33-13-5-3-11-31(33)32-12-4-6-14-34(32)39/h3-25H
InChIKeyKPFKHZRFEHOREU-UHFFFAOYSA-N
XLogP10.60
TPSA11.96 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
10-[2-(2-isocyano-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4-pyridinyl]spiro[acridine-9,9'-fluorene]
CID 153433639
10-phenyl-3-pyridin-4-ylspiro[acridine-9,9'-fluorene]
CID 146495033
2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 158045763
10-phenyl-1'-[4-(4-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 135293730
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203
3'-[3-(4-methylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene];toluene
CID 145334426
CID 144851814
CID 144851814
9,9-dimethyl-2,7-diphenyl-10-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]acridine
CID 168750142
2'-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylspiro[acridine-9,9'-fluorene];2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 161230915

Frequently Asked Questions

What is the IUPAC name of 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]?
The IUPAC name of 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene] (CID 158640756) is 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene].
What is the SMILES notation for 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]?
The canonical SMILES for 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene] is [C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc(N3c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)cc2)c1.
What is the InChIKey of 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]?
The InChIKey is KPFKHZRFEHOREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c1-40-28-23-27(24-29(25-28)41-2)26-19-21-30(22-20-26)42-37-17-9-7-15-35(37)39(36-16-8-10-18-38(36)42)33-13-5-3-11-31(33)32-12-4-6-14-34(32)39/h3-25H.
What are the key properties of 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]?
10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene] has a molecular weight of 533.63 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene] is sourced from PubChem (CID 158640756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).