12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C63H39FN2O — CID 122666223

IUPAC12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC/C=C/c1ccc2c(ccc3c4ccc(-c5cc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)cc(-n6c7c8ccccc8ccc7c7ccc8ccccc8c76)c5)cc4oc23)c1
InChIInChI=1S/C63H39FN2O/c1-2-9-38-16-26-51-43(32-38)21-31-57-54-28-20-42(37-60(54)67-63(51)57)45-33-44(41-19-27-53-52-14-7-8-15-58(52)65(59(53)36-41)47-24-22-46(64)23-25-47)34-48(35-45)66-61-49-12-5-3-10-39(49)17-29-55(61)56-30-18-40-11-4-6-13-50(40)62(56)66/h2-37H,1H3/b9-2+
InChIKeyBTRQTAWUZKBXEG-XNWCZRBMSA-N
MW859.02 g/mol
LogP17.75
Rot. Bonds5

About 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 122666223) has the molecular formula C63H39FN2O and a molecular weight of 859.02 g/mol. Its IUPAC name is 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID122666223
Molecular FormulaC63H39FN2O
Molecular Weight859.02 g/mol
Exact Mass858.30
IUPAC Name12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESC/C=C/c1ccc2c(ccc3c4ccc(-c5cc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)cc(-n6c7c8ccccc8ccc7c7ccc8ccccc8c76)c5)cc4oc23)c1
InChIInChI=1S/C63H39FN2O/c1-2-9-38-16-26-51-43(32-38)21-31-57-54-28-20-42(37-60(54)67-63(51)57)45-33-44(41-19-27-53-52-14-7-8-15-58(52)65(59(53)36-41)47-24-22-46(64)23-25-47)34-48(35-45)66-61-49-12-5-3-10-39(49)17-29-55(61)56-30-18-40-11-4-6-13-50(40)62(56)66/h2-37H,1H3/b9-2+
InChIKeyBTRQTAWUZKBXEG-XNWCZRBMSA-N
XLogP17.75
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.02
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 122666223) is 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is C/C=C/c1ccc2c(ccc3c4ccc(-c5cc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)cc(-n6c7c8ccccc8ccc7c7ccc8ccccc8c76)c5)cc4oc23)c1.
What is the InChIKey of 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is BTRQTAWUZKBXEG-XNWCZRBMSA-N. The full InChI is InChI=1S/C63H39FN2O/c1-2-9-38-16-26-51-43(32-38)21-31-57-54-28-20-42(37-60(54)67-63(51)57)45-33-44(41-19-27-53-52-14-7-8-15-58(52)65(59(53)36-41)47-24-22-46(64)23-25-47)34-48(35-45)66-61-49-12-5-3-10-39(49)17-29-55(61)56-30-18-40-11-4-6-13-50(40)62(56)66/h2-37H,1H3/b9-2+.
What are the key properties of 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 859.02 g/mol, XLogP of 17.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[9-(4-fluorophenyl)carbazol-2-yl]-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 122666223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).