2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline

C59H39N5 — CID 121404390

IUPAC2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline
SMILESC=Cc1c(/C=C\C)c2ccccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1nc(-c2cccc3ccccc23)c2ccc3ccccc3c2n1
InChIInChI=1S/C59H39N5/c1-3-16-43-44-22-9-12-26-52(44)62(51(43)4-2)39-30-33-55-49(35-39)50-36-40(63-53-27-13-10-23-45(53)46-24-11-14-28-54(46)63)31-34-56(50)64(55)59-60-57-42-21-8-6-18-38(42)29-32-48(57)58(61-59)47-25-15-19-37-17-5-7-20-41(37)47/h3-36H,2H2,1H3/b16-3-
InChIKeyXAYLDNZVJGPQNQ-XFQLMFQHSA-N
MW818.00 g/mol
LogP15.42
Rot. Bonds6

About 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline

2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline (PubChem CID 121404390) has the molecular formula C59H39N5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline.

Molecular Properties

Compound Name2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline
PubChem CID121404390
Molecular FormulaC59H39N5
Molecular Weight818.00 g/mol
Exact Mass817.32
IUPAC Name2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline
SMILESC=Cc1c(/C=C\C)c2ccccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1nc(-c2cccc3ccccc23)c2ccc3ccccc3c2n1
InChIInChI=1S/C59H39N5/c1-3-16-43-44-22-9-12-26-52(44)62(51(43)4-2)39-30-33-55-49(35-39)50-36-40(63-53-27-13-10-23-45(53)46-24-11-14-28-54(46)63)31-34-56(50)64(55)59-60-57-42-21-8-6-18-38(42)29-32-48(57)58(61-59)47-25-15-19-37-17-5-7-20-41(37)47/h3-36H,2H2,1H3/b16-3-
InChIKeyXAYLDNZVJGPQNQ-XFQLMFQHSA-N
XLogP15.42
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 515.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)benzo[b]carbazole
CID 166889749
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
2-(3-carbazol-9-ylcarbazol-9-yl)-4-[6-(3-carbazol-9-ylcarbazol-9-yl)naphthalen-2-yl]benzo[h]quinazoline
CID 121401988
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121465327
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121402159
2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-9-yl]-4-phenylbenzo[h]quinazoline
CID 122497102
3-[9-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]carbazol-3-yl]-9-[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]carbazole
CID 88559482
22-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621708
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
2-benzo[c]carbazol-7-yl-5-(4-phenylbenzo[h]quinazolin-2-yl)benzo[b]carbazole
CID 146375723
3-[2-ethenyl-1-[4-(4-phenylphenyl)phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-(2-phenylphenyl)carbazole
CID 177063540

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline?
The IUPAC name of 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline (CID 121404390) is 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline.
What is the SMILES notation for 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline?
The canonical SMILES for 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline is C=Cc1c(/C=C\C)c2ccccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1nc(-c2cccc3ccccc23)c2ccc3ccccc3c2n1.
What is the InChIKey of 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline?
The InChIKey is XAYLDNZVJGPQNQ-XFQLMFQHSA-N. The full InChI is InChI=1S/C59H39N5/c1-3-16-43-44-22-9-12-26-52(44)62(51(43)4-2)39-30-33-55-49(35-39)50-36-40(63-53-27-13-10-23-45(53)46-24-11-14-28-54(46)63)31-34-56(50)64(55)59-60-57-42-21-8-6-18-38(42)29-32-48(57)58(61-59)47-25-15-19-37-17-5-7-20-41(37)47/h3-36H,2H2,1H3/b16-3-.
What are the key properties of 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline?
2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline has a molecular weight of 818.00 g/mol, XLogP of 15.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbazol-9-yl-6-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-9-yl]-4-naphthalen-1-ylbenzo[h]quinazoline is sourced from PubChem (CID 121404390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).