1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene

C64H38 — CID 170778783

IUPAC1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
SMILESc1ccc2cc(-c3c(-c4ccc5ccc6c(-c7c(-c8ccc9ccccc9c8)c8ccccc8c8ccccc78)ccc7ccc4c5c76)c4ccccc4c4ccccc34)ccc2c1
InChIInChI=1S/C64H38/c1-3-15-43-37-45(27-25-39(43)13-1)61-51-21-9-5-17-47(51)49-19-7-11-23-53(49)63(61)57-35-31-41-30-34-56-58(36-32-42-29-33-55(57)59(41)60(42)56)64-54-24-12-8-20-50(54)48-18-6-10-22-52(48)62(64)46-28-26-40-14-2-4-16-44(40)38-46/h1-38H
InChIKeyYBDSPPXUHJKMRK-UHFFFAOYSA-N
MW807.01 g/mol
LogP18.17
Rot. Bonds4

About 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene

1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene (PubChem CID 170778783) has the molecular formula C64H38 and a molecular weight of 807.01 g/mol. Its IUPAC name is 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene.

Molecular Properties

Compound Name1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
PubChem CID170778783
Molecular FormulaC64H38
Molecular Weight807.01 g/mol
Exact Mass806.30
IUPAC Name1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene
SMILESc1ccc2cc(-c3c(-c4ccc5ccc6c(-c7c(-c8ccc9ccccc9c8)c8ccccc8c8ccccc78)ccc7ccc4c5c76)c4ccccc4c4ccccc34)ccc2c1
InChIInChI=1S/C64H38/c1-3-15-43-37-45(27-25-39(43)13-1)61-51-21-9-5-17-47(51)49-19-7-11-23-53(49)63(61)57-35-31-41-30-34-56-58(36-32-42-29-33-55(57)59(41)60(42)56)64-54-24-12-8-20-50(54)48-18-6-10-22-52(48)62(64)46-28-26-40-14-2-4-16-44(40)38-46/h1-38H
InChIKeyYBDSPPXUHJKMRK-UHFFFAOYSA-N
XLogP18.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,4,5-tetranaphthalen-2-yl-6-pyren-4-ylphenyl)pyrene
CID 59993826
19-naphthalen-2-ylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaene
CID 140710714
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
3,7,12-trinaphthalen-2-ylbenzo[k]fluoranthene
CID 58988846
7-phenanthren-2-yl-12-pyren-1-ylbenzo[a]anthracene
CID 59575215
4-(10-naphthalen-2-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 177264880
9,10-dinaphthalen-1-yl-2-phenanthren-9-ylanthracene;9,10-dinaphthalen-2-yl-2-phenanthren-9-ylanthracene;2-phenanthren-9-yl-9,10-diphenylanthracene;1-(2-phenanthren-9-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 160675826
9,10-dinaphthalen-1-yl-2-naphthalen-2-ylanthracene;2-naphthalen-2-yl-9,10-diphenylanthracene;2-(3-naphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)triphenylene;2,9,10-trinaphthalen-2-ylanthracene
CID 159027158
9-naphthalen-2-yl-10-[4-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphthalen-1-yl]phenyl]anthracene
CID 59523734
2,7,9,10-tetranaphthalen-2-ylphenanthrene
CID 21136771
9-(4-naphthalen-2-ylnaphthalen-1-yl)-10-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 123218552
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene?
The IUPAC name of 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene (CID 170778783) is 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene.
What is the SMILES notation for 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene?
The canonical SMILES for 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene is c1ccc2cc(-c3c(-c4ccc5ccc6c(-c7c(-c8ccc9ccccc9c8)c8ccccc8c8ccccc78)ccc7ccc4c5c76)c4ccccc4c4ccccc34)ccc2c1.
What is the InChIKey of 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene?
The InChIKey is YBDSPPXUHJKMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38/c1-3-15-43-37-45(27-25-39(43)13-1)61-51-21-9-5-17-47(51)49-19-7-11-23-53(49)63(61)57-35-31-41-30-34-56-58(36-32-42-29-33-55(57)59(41)60(42)56)64-54-24-12-8-20-50(54)48-18-6-10-22-52(48)62(64)46-28-26-40-14-2-4-16-44(40)38-46/h1-38H.
What are the key properties of 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene?
1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene has a molecular weight of 807.01 g/mol, XLogP of 18.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(10-naphthalen-2-ylphenanthren-9-yl)pyrene is sourced from PubChem (CID 170778783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).