5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]

C41H27NO — CID 160966397

IUPAC5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(C)c5)ccc4C=C3)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C41H27NO/c1-27-9-7-10-30(23-27)32-21-19-28-17-18-29-20-22-33(31-11-8-12-34(24-31)42-2)26-38(29)41(37(28)25-32)35-13-3-5-15-39(35)43-40-16-6-4-14-36(40)41/h3-26H,1H3
InChIKeyKGCRXAXXQJMSPO-UHFFFAOYSA-N
MW549.67 g/mol
LogP10.85
Rot. Bonds2

About 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]

5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene] (PubChem CID 160966397) has the molecular formula C41H27NO and a molecular weight of 549.67 g/mol. Its IUPAC name is 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene].

Molecular Properties

Compound Name5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]
PubChem CID160966397
Molecular FormulaC41H27NO
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Name5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(C)c5)ccc4C=C3)c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C41H27NO/c1-27-9-7-10-30(23-27)32-21-19-28-17-18-29-20-22-33(31-11-8-12-34(24-31)42-2)26-38(29)41(37(28)25-32)35-13-3-5-15-39(35)43-40-16-6-4-14-36(40)41/h3-26H,1H3
InChIKeyKGCRXAXXQJMSPO-UHFFFAOYSA-N
XLogP10.85
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene] with MolForge

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Related Compounds

2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 140947310
9,9-bis(3-methylphenyl)xanthene
CID 23542272
2',7'-diphenyl-9,9'-spirobi[xanthene]
CID 118698131
4-[3-[7-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-2,5,6-trimethylpyrimidine
CID 154626511
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
CID 90862604
3-methyl-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170243199
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
2-[3-(9,9-diphenylxanthen-2-yl)phenyl]-4-(4-isocyanophenyl)-6-phenylpyrimidine
CID 166031323
2,7-dimethylspiro[fluorene-9,9'-xanthene]
CID 58250911
2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 156675428
2,4-diphenyl-6-spiro[10,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 138495802
2,2',7,7'-tetrakis[4-(3-methylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140757122

Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]?
The IUPAC name of 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene] (CID 160966397) is 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene].
What is the SMILES notation for 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]?
The canonical SMILES for 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene] is [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(C)c5)ccc4C=C3)c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]?
The InChIKey is KGCRXAXXQJMSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NO/c1-27-9-7-10-30(23-27)32-21-19-28-17-18-29-20-22-33(31-11-8-12-34(24-31)42-2)26-38(29)41(37(28)25-32)35-13-3-5-15-39(35)43-40-16-6-4-14-36(40)41/h3-26H,1H3.
What are the key properties of 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]?
5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene] has a molecular weight of 549.67 g/mol, XLogP of 10.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene] is sourced from PubChem (CID 160966397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).