10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C78H47N9O2 — CID 88985962

IUPAC10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESC1=CC2Oc3c(cccc3-n3c4ccccc4c4cc(-c5ccnc6c5oc5ccc(-n7c8cccnc8c8ncccc87)nc56)ccc43)C2C=C1n1c2ccc(-c3ccccc3-c3ccccn3)cc2c2cc(-c3ccccc3-c3ccccn3)ccc21
InChIInChI=1S/C78H47N9O2/c1-3-16-53(61-20-7-9-37-79-61)50(14-1)46-26-30-64-58(42-46)59-43-47(51-15-2-4-17-54(51)62-21-8-10-38-80-62)27-31-65(59)85(64)49-29-33-70-60(45-49)56-19-11-23-69(77(56)88-70)86-63-22-6-5-18-55(63)57-44-48(28-32-66(57)86)52-36-41-83-76-75-71(89-78(52)76)34-35-72(84-75)87-67-24-12-39-81-73(67)74-68(87)25-13-40-82-74/h1-45,60,70H
InChIKeyBVCCYPPGIOQWOI-UHFFFAOYSA-N
MW1142.30 g/mol
LogP18.55
Rot. Bonds8

About 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 88985962) has the molecular formula C78H47N9O2 and a molecular weight of 1142.30 g/mol. Its IUPAC name is 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID88985962
Molecular FormulaC78H47N9O2
Molecular Weight1142.30 g/mol
Exact Mass1141.39
IUPAC Name10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESC1=CC2Oc3c(cccc3-n3c4ccccc4c4cc(-c5ccnc6c5oc5ccc(-n7c8cccnc8c8ncccc87)nc56)ccc43)C2C=C1n1c2ccc(-c3ccccc3-c3ccccn3)cc2c2cc(-c3ccccc3-c3ccccn3)ccc21
InChIInChI=1S/C78H47N9O2/c1-3-16-53(61-20-7-9-37-79-61)50(14-1)46-26-30-64-58(42-46)59-43-47(51-15-2-4-17-54(51)62-21-8-10-38-80-62)27-31-65(59)85(64)49-29-33-70-60(45-49)56-19-11-23-69(77(56)88-70)86-63-22-6-5-18-55(63)57-44-48(28-32-66(57)86)52-36-41-83-76-75-71(89-78(52)76)34-35-72(84-75)87-67-24-12-39-81-73(67)74-68(87)25-13-40-82-74/h1-45,60,70H
InChIKeyBVCCYPPGIOQWOI-UHFFFAOYSA-N
XLogP18.55
TPSA114.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.30
LogP ≤ 518.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 88985962) is 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is C1=CC2Oc3c(cccc3-n3c4ccccc4c4cc(-c5ccnc6c5oc5ccc(-n7c8cccnc8c8ncccc87)nc56)ccc43)C2C=C1n1c2ccc(-c3ccccc3-c3ccccn3)cc2c2cc(-c3ccccc3-c3ccccn3)ccc21.
What is the InChIKey of 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is BVCCYPPGIOQWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47N9O2/c1-3-16-53(61-20-7-9-37-79-61)50(14-1)46-26-30-64-58(42-46)59-43-47(51-15-2-4-17-54(51)62-21-8-10-38-80-62)27-31-65(59)85(64)49-29-33-70-60(45-49)56-19-11-23-69(77(56)88-70)86-63-22-6-5-18-55(63)57-44-48(28-32-66(57)86)52-36-41-83-76-75-71(89-78(52)76)34-35-72(84-75)87-67-24-12-39-81-73(67)74-68(87)25-13-40-82-74/h1-45,60,70H.
What are the key properties of 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 1142.30 g/mol, XLogP of 18.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]-5a,9a-dihydrodibenzofuran-4-yl]carbazol-3-yl]-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 88985962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).