carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)

C36H56NPTi — CID 171437847

IUPACcarbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)
SMILESCC(C)P(=[N-])(c1ccccc1C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21)C(C)C.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C33H47NP.3CH3.Ti/c1-21(2)35(34,22(3)4)30-14-12-11-13-27(30)31-28-19-23(32(5,6)7)15-17-25(28)26-18-16-24(20-29(26)31)33(8,9)10;;;;/h11-22,25-26,28-29,31H,1-10H3;3*1H3;/q4*-1;+4
InChIKeyMMANUKHCWNBWLW-UHFFFAOYSA-N
MW581.69 g/mol
LogP10.89
Rot. Bonds4

About carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)

carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+) (PubChem CID 171437847) has the molecular formula C36H56NPTi and a molecular weight of 581.69 g/mol. Its IUPAC name is carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+).

Molecular Properties

Compound Namecarbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)
PubChem CID171437847
Molecular FormulaC36H56NPTi
Molecular Weight581.69 g/mol
Exact Mass581.36
IUPAC Namecarbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)
SMILESCC(C)P(=[N-])(c1ccccc1C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21)C(C)C.[CH3-].[CH3-].[CH3-].[Ti+4]
InChIInChI=1S/C33H47NP.3CH3.Ti/c1-21(2)35(34,22(3)4)30-14-12-11-13-27(30)31-28-19-23(32(5,6)7)15-17-25(28)26-18-16-24(20-29(26)31)33(8,9)10;;;;/h11-22,25-26,28-29,31H,1-10H3;3*1H3;/q4*-1;+4
InChIKeyMMANUKHCWNBWLW-UHFFFAOYSA-N
XLogP10.89
TPSA22.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+) with MolForge

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Launch Full Analysis

Related Compounds

9-[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)propan-2-yl]-9H-fluorene
CID 100964973
2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)ethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59637812
3,6-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-carbazole
CID 155154681
2,7-ditert-butyl-9-[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-en-2-yl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140577060
[1-(3-tert-butylcyclopenta-2,4-dien-1-yl)-1-phenylethyl]benzene
CID 141345894
9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)
CID 162277215
2,7-ditert-butyl-9-[(R)-(4-tert-butyl-2-methylcyclopentyl)-naphthalen-2-ylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140522827
bis(3-tert-butylcyclopenta-2,4-dien-1-yl)-phenylphosphane
CID 102030256
(3-tert-butylcyclopenta-2,4-dien-1-yl)-diphenylphosphane
CID 15822183
carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162279296
2,7-ditert-butyl-9-[(3-butylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140694745
[2-(3-tert-butylcyclopenta-2,4-dien-1-yl)phenyl]-phenylmethanone
CID 154426465

Frequently Asked Questions

What is the IUPAC name of carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)?
The IUPAC name of carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+) (CID 171437847) is carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+).
What is the SMILES notation for carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)?
The canonical SMILES for carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+) is CC(C)P(=[N-])(c1ccccc1C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21)C(C)C.[CH3-].[CH3-].[CH3-].[Ti+4].
What is the InChIKey of carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)?
The InChIKey is MMANUKHCWNBWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NP.3CH3.Ti/c1-21(2)35(34,22(3)4)30-14-12-11-13-27(30)31-28-19-23(32(5,6)7)15-17-25(28)26-18-16-24(20-29(26)31)33(8,9)10;;;;/h11-22,25-26,28-29,31H,1-10H3;3*1H3;/q4*-1;+4.
What are the key properties of carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)?
carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+) has a molecular weight of 581.69 g/mol, XLogP of 10.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[[2-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)phenyl]-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+) is sourced from PubChem (CID 171437847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).