16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]

C49H31N — CID 170262396

IUPAC16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]
SMILESc1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4C4(c5ccccc5-c5ccccc54)c4c3ccc3c4-c4ccccc4-3)cc2)cc1
InChIInChI=1S/C49H31N/c1-3-13-32(14-4-1)34-23-26-36(27-24-34)50-45-30-28-41-37-17-7-8-20-40(37)47(41)48(45)49(42-21-11-9-18-38(42)39-19-10-12-22-43(39)49)44-29-25-35(31-46(44)50)33-15-5-2-6-16-33/h1-31H
InChIKeyRDFHDKANPWDKNK-UHFFFAOYSA-N
MW633.79 g/mol
LogP12.81
Rot. Bonds3

About 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]

16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene] (PubChem CID 170262396) has the molecular formula C49H31N and a molecular weight of 633.79 g/mol. Its IUPAC name is 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene].

Molecular Properties

Compound Name16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]
PubChem CID170262396
Molecular FormulaC49H31N
Molecular Weight633.79 g/mol
Exact Mass633.25
IUPAC Name16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]
SMILESc1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4C4(c5ccccc5-c5ccccc54)c4c3ccc3c4-c4ccccc4-3)cc2)cc1
InChIInChI=1S/C49H31N/c1-3-13-32(14-4-1)34-23-26-36(27-24-34)50-45-30-28-41-37-17-7-8-20-40(37)47(41)48(45)49(42-21-11-9-18-38(42)39-19-10-12-22-43(39)49)44-29-25-35(31-46(44)50)33-15-5-2-6-16-33/h1-31H
InChIKeyRDFHDKANPWDKNK-UHFFFAOYSA-N
XLogP12.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene] with MolForge

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Related Compounds

10-phenyl-3-pyridin-4-ylspiro[acridine-9,9'-fluorene]
CID 146495033
9,9-dimethyl-2,7-diphenyl-10-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]acridine
CID 168750142
10-phenyl-1'-[4-(4-phenylphenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 135293730
10-phenyl-2',7'-bis(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 102164734
10-phenyl-3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[acridine-9,9'-fluorene]
CID 139521203
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
3'-[3-(4-methylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene];toluene
CID 145334426
2'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 139521181
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 158956061
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
2'-[3-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 129263735
10-phenyl-2'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene];10-phenyl-2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 160589680

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]?
The IUPAC name of 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene] (CID 170262396) is 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene].
What is the SMILES notation for 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]?
The canonical SMILES for 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene] is c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4C4(c5ccccc5-c5ccccc54)c4c3ccc3c4-c4ccccc4-3)cc2)cc1.
What is the InChIKey of 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]?
The InChIKey is RDFHDKANPWDKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N/c1-3-13-32(14-4-1)34-23-26-36(27-24-34)50-45-30-28-41-37-17-7-8-20-40(37)47(41)48(45)49(42-21-11-9-18-38(42)39-19-10-12-22-43(39)49)44-29-25-35(31-46(44)50)33-15-5-2-6-16-33/h1-31H.
What are the key properties of 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene]?
16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene] has a molecular weight of 633.79 g/mol, XLogP of 12.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-phenyl-13-(4-phenylphenyl)spiro[13-azapentacyclo[10.8.0.02,9.03,8.014,19]icosa-1(12),2(9),3,5,7,10,14(19),15,17-nonaene-20,9'-fluorene] is sourced from PubChem (CID 170262396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).