CID 174001249

C39H31B — CID 174001249

IUPAC—
SMILES[B]c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4ccccc4c2C2CC4CC(CC3C4)C2)c2ccccc12
InChIInChI=1S/C39H31B/c40-39-34-11-5-3-9-31(34)37(32-10-4-6-12-35(32)39)26-14-15-29-27-18-23-17-24(19-27)21-28(20-23)38-30-8-2-1-7-25(30)13-16-33(38)36(29)22-26/h1-16,22-24,27-28H,17-21H2
InChIKeyYQAKFEMPDOHQMX-UHFFFAOYSA-N
MW510.49 g/mol
LogP9.66
Rot. Bonds1

About CID 174001249

CID 174001249 (PubChem CID 174001249) has the molecular formula C39H31B and a molecular weight of 510.49 g/mol.

Molecular Properties

Compound NameCID 174001249
PubChem CID174001249
Molecular FormulaC39H31B
Molecular Weight510.49 g/mol
Exact Mass510.25
IUPAC Name—
SMILES[B]c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4ccccc4c2C2CC4CC(CC3C4)C2)c2ccccc12
InChIInChI=1S/C39H31B/c40-39-34-11-5-3-9-31(34)37(32-10-4-6-12-35(32)39)26-14-15-29-27-18-23-17-24(19-27)21-28(20-23)38-30-8-2-1-7-25(30)13-16-33(38)36(29)22-26/h1-16,22-24,27-28H,17-21H2
InChIKeyYQAKFEMPDOHQMX-UHFFFAOYSA-N
XLogP9.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

15-chlorohexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaene
CID 167008801
8'-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808718
8'-(10-naphthalen-2-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[a]fluorene]
CID 168808727
7-(2-adamantyl)-10-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-7H-benzo[c]fluorene
CID 168808720
16-chlorohexacyclo[18.3.1.118,22.02,11.04,9.012,17]pentacosa-2,4,6,8,10,12(17),13,15-octaene
CID 167008847
3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine
CID 156577069
2-(14-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12(17),13,15-octaenyl)-4-[2-[2-(16-hexacyclo[18.3.1.118,22.02,11.03,8.012,17]pentacosa-2(11),3,5,7,9,12,14,16-octaenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 174001254
2'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808985
9-[4-(2-cyclopentylnaphthalen-1-yl)phenyl]-10-naphthalen-2-ylanthracene
CID 59413180
9-[10-(3-phenanthren-1-ylphenyl)anthracen-9-yl]-1,10b-dihydrofluoranthene
CID 153307348
7-(10-phenanthren-9-ylanthracen-9-yl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424653
9-naphthalen-2-yl-10-[4-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphthalen-1-yl]phenyl]anthracene
CID 59523734

Frequently Asked Questions

What is the IUPAC name of CID 174001249?
The IUPAC name of CID 174001249 (CID 174001249) is not available.
What is the SMILES notation for CID 174001249?
The canonical SMILES for CID 174001249 is [B]c1c2ccccc2c(-c2ccc3c(c2)-c2ccc4ccccc4c2C2CC4CC(CC3C4)C2)c2ccccc12.
What is the InChIKey of CID 174001249?
The InChIKey is YQAKFEMPDOHQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31B/c40-39-34-11-5-3-9-31(34)37(32-10-4-6-12-35(32)39)26-14-15-29-27-18-23-17-24(19-27)21-28(20-23)38-30-8-2-1-7-25(30)13-16-33(38)36(29)22-26/h1-16,22-24,27-28H,17-21H2.
What are the key properties of CID 174001249?
CID 174001249 has a molecular weight of 510.49 g/mol, XLogP of 9.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174001249 is sourced from PubChem (CID 174001249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).