4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline

C49H30N2 — CID 134258307

IUPAC4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
SMILESC1=Cc2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc2C2(c3ccccc31)c1ccccc1-c1c2c2ccccc2c2ccccc12
InChIInChI=1S/C49H30N2/c1-2-15-33(16-3-1)47-40-22-10-13-25-44(40)50-48(51-47)34-29-28-32-27-26-31-14-4-11-23-41(31)49(43(32)30-34)42-24-12-9-21-39(42)45-37-19-7-5-17-35(37)36-18-6-8-20-38(36)46(45)49/h1-30H
InChIKeyCNDVSRXEJDXICV-UHFFFAOYSA-N
MW646.79 g/mol
LogP12.12
Rot. Bonds2

About 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline

4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline (PubChem CID 134258307) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline.

Molecular Properties

Compound Name4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
PubChem CID134258307
Molecular FormulaC49H30N2
Molecular Weight646.79 g/mol
Exact Mass646.24
IUPAC Name4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
SMILESC1=Cc2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc2C2(c3ccccc31)c1ccccc1-c1c2c2ccccc2c2ccccc12
InChIInChI=1S/C49H30N2/c1-2-15-33(16-3-1)47-40-22-10-13-25-44(40)50-48(51-47)34-29-28-32-27-26-31-14-4-11-23-41(31)49(43(32)30-34)42-24-12-9-21-39(42)45-37-19-7-5-17-35(37)36-18-6-8-20-38(36)46(45)49/h1-30H
InChIKeyCNDVSRXEJDXICV-UHFFFAOYSA-N
XLogP12.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline with MolForge

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Related Compounds

2-phenyl-4-(4-pyridin-3-ylphenyl)-6-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 134258354
4-phenyl-2-spiro[thioxanthene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline
CID 138495929
5'-phenyl-4-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855300
4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline
CID 153357768
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-6'-phenylspiro[fluorene-9,11'-indeno[1,2-c]quinoline]
CID 168855233
2-[3-[3-[4-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)quinazoline
CID 130375099
4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
CID 134258331
2-phenyl-4-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]quinazoline
CID 167177421
6'-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]quinoline]
CID 168855290
2-phenyl-4-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 134487414
4,6-diphenyl-2-[4-(21-phenyl-21-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]pyrimidine
CID 134487417
4-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylquinazoline
CID 167178363

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline?
The IUPAC name of 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline (CID 134258307) is 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline.
What is the SMILES notation for 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline?
The canonical SMILES for 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline is C1=Cc2ccc(-c3nc(-c4ccccc4)c4ccccc4n3)cc2C2(c3ccccc31)c1ccccc1-c1c2c2ccccc2c2ccccc12.
What is the InChIKey of 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline?
The InChIKey is CNDVSRXEJDXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2/c1-2-15-33(16-3-1)47-40-22-10-13-25-44(40)50-48(51-47)34-29-28-32-27-26-31-14-4-11-23-41(31)49(43(32)30-34)42-24-12-9-21-39(42)45-37-19-7-5-17-35(37)36-18-6-8-20-38(36)46(45)49/h1-30H.
What are the key properties of 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline?
4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline has a molecular weight of 646.79 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylquinazoline is sourced from PubChem (CID 134258307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).