6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

C58H35N3S — CID 162694251

IUPAC6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4Sc4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5-c5ccccc54)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C58H35N3S/c1-3-16-37(17-4-1)54-45-34-35-49-56(52(45)43-22-9-13-28-50(43)59-54)62-55-40(24-15-27-48(55)58(49)46-25-11-7-20-41(46)42-21-8-12-26-47(42)58)36-30-32-38(33-31-36)53-44-23-10-14-29-51(44)60-57(61-53)39-18-5-2-6-19-39/h1-35H
InChIKeyVKTJRKLPNLSXCV-UHFFFAOYSA-N
MW806.01 g/mol
LogP14.83
Rot. Bonds4

About 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 162694251) has the molecular formula C58H35N3S and a molecular weight of 806.01 g/mol. Its IUPAC name is 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

Molecular Properties

Compound Name6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
PubChem CID162694251
Molecular FormulaC58H35N3S
Molecular Weight806.01 g/mol
Exact Mass805.26
IUPAC Name6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4Sc4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5-c5ccccc54)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C58H35N3S/c1-3-16-37(17-4-1)54-45-34-35-49-56(52(45)43-22-9-13-28-50(43)59-54)62-55-40(24-15-27-48(55)58(49)46-25-11-7-20-41(46)42-21-8-12-26-47(42)58)36-30-32-38(33-31-36)53-44-23-10-14-29-51(44)60-57(61-53)39-18-5-2-6-19-39/h1-35H
InChIKeyVKTJRKLPNLSXCV-UHFFFAOYSA-N
XLogP14.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.01
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6'-phenylspiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 146613657
6'-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 148808351
6'-phenyl-13'-(9-phenyl-1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 162694352
6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 162694359
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]
CID 164737297
6-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
CID 162694337
13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
CID 162694497
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)quinazoline
CID 142469839
2-(4-phenylphenyl)-4-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline;4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 158243649
4-phenyl-2-(4-spiro[fluorene-9,9'-thioxanthene]-2-ylphenyl)quinazoline
CID 139306466
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332316

Frequently Asked Questions

What is the IUPAC name of 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?
The IUPAC name of 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (CID 162694251) is 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].
What is the SMILES notation for 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?
The canonical SMILES for 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is c1ccc(-c2nc(-c3ccc(-c4cccc5c4Sc4c(ccc6c(-c7ccccc7)nc7ccccc7c46)C54c5ccccc5-c5ccccc54)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?
The InChIKey is VKTJRKLPNLSXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S/c1-3-16-37(17-4-1)54-45-34-35-49-56(52(45)43-22-9-13-28-50(43)59-54)62-55-40(24-15-27-48(55)58(49)46-25-11-7-20-41(46)42-21-8-12-26-47(42)58)36-30-32-38(33-31-36)53-44-23-10-14-29-51(44)60-57(61-53)39-18-5-2-6-19-39/h1-35H.
What are the key properties of 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?
6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] has a molecular weight of 806.01 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-phenyl-13'-[4-(2-phenylquinazolin-4-yl)phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is sourced from PubChem (CID 162694251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).