8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]

C50H29N — CID 140945746

IUPAC8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)cc2-c2ncccc21
InChIInChI=1S/C50H29N/c1-2-11-34-30(9-1)10-7-14-36(34)37-24-19-32-20-25-40-35(23-18-31-21-26-41(37)48(32)47(31)40)33-22-27-45-42(29-33)49-46(17-8-28-51-49)50(45)43-15-5-3-12-38(43)39-13-4-6-16-44(39)50/h1-29H
InChIKeyOIDYJRWUHZJVJS-UHFFFAOYSA-N
MW643.79 g/mol
LogP12.81
Rot. Bonds2

About 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]

8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine] (PubChem CID 140945746) has the molecular formula C50H29N and a molecular weight of 643.79 g/mol. Its IUPAC name is 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine].

Molecular Properties

Compound Name8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]
PubChem CID140945746
Molecular FormulaC50H29N
Molecular Weight643.79 g/mol
Exact Mass643.23
IUPAC Name8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)cc2-c2ncccc21
InChIInChI=1S/C50H29N/c1-2-11-34-30(9-1)10-7-14-36(34)37-24-19-32-20-25-40-35(23-18-31-21-26-41(37)48(32)47(31)40)33-22-27-45-42(29-33)49-46(17-8-28-51-49)50(45)43-15-5-3-12-38(43)39-13-4-6-16-44(39)50/h1-29H
InChIKeyOIDYJRWUHZJVJS-UHFFFAOYSA-N
XLogP12.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzofuran-11,5'-indeno[1,2-b]pyridine];7'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine];7'-(6-phenylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzofuran-11,5'-indeno[1,2-b]pyridine];7'-(6-phenylpyren-1-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]
CID 159794709
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639
5-(6-spiro[fluorene-9,11'-fluoreno[3,2-b][1]benzothiole]-2-ylpyren-1-yl)quinoline
CID 122631592
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
3'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485119
4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,10-phenanthroline
CID 155460674
2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
CID 140873354
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
CID 170778750
16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]
CID 58390390
2-(4-naphthalen-1-ylphenyl)-4-pyridin-2-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130261371

Frequently Asked Questions

What is the IUPAC name of 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]?
The IUPAC name of 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine] (CID 140945746) is 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine].
What is the SMILES notation for 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]?
The canonical SMILES for 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine] is c1ccc2c(c1)-c1ccccc1C21c2ccc(-c3ccc4ccc5c(-c6cccc7ccccc67)ccc6ccc3c4c65)cc2-c2ncccc21.
What is the InChIKey of 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]?
The InChIKey is OIDYJRWUHZJVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N/c1-2-11-34-30(9-1)10-7-14-36(34)37-24-19-32-20-25-40-35(23-18-31-21-26-41(37)48(32)47(31)40)33-22-27-45-42(29-33)49-46(17-8-28-51-49)50(45)43-15-5-3-12-38(43)39-13-4-6-16-44(39)50/h1-29H.
What are the key properties of 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine]?
8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine] has a molecular weight of 643.79 g/mol, XLogP of 12.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-(6-naphthalen-1-ylpyren-1-yl)spiro[fluorene-9,5'-indeno[1,2-b]pyridine] is sourced from PubChem (CID 140945746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).