9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole

C52H30N2O2 — CID 89298143

IUPAC9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole
SMILESC1=c2c(n(-c3ccc4cc5oc6ccc7c8cc(-n9c%10ccccc%10c%10ccccc%109)ccc8cc8oc9ccc(c4c3)c5c9-c6c87)c3ccccc23)=CCC1
InChIInChI=1S/C52H30N2O2/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)53(41)31-19-17-29-25-47-49-37(39(29)27-31)21-23-45-51(49)52-46(55-47)24-22-38-40-28-32(20-18-30(40)26-48(56-45)50(38)52)54-43-15-7-3-11-35(43)36-12-4-8-16-44(36)54/h1-3,5-7,9-28H,4,8H2
InChIKeyHCESNLJGZAZJAO-UHFFFAOYSA-N
MW714.82 g/mol
LogP12.73
Rot. Bonds2

About 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole

9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole (PubChem CID 89298143) has the molecular formula C52H30N2O2 and a molecular weight of 714.82 g/mol. Its IUPAC name is 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole.

Molecular Properties

Compound Name9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole
PubChem CID89298143
Molecular FormulaC52H30N2O2
Molecular Weight714.82 g/mol
Exact Mass714.23
IUPAC Name9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole
SMILESC1=c2c(n(-c3ccc4cc5oc6ccc7c8cc(-n9c%10ccccc%10c%10ccccc%109)ccc8cc8oc9ccc(c4c3)c5c9-c6c87)c3ccccc23)=CCC1
InChIInChI=1S/C52H30N2O2/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)53(41)31-19-17-29-25-47-49-37(39(29)27-31)21-23-45-51(49)52-46(55-47)24-22-38-40-28-32(20-18-30(40)26-48(56-45)50(38)52)54-43-15-7-3-11-35(43)36-12-4-8-16-44(36)54/h1-3,5-7,9-28H,4,8H2
InChIKeyHCESNLJGZAZJAO-UHFFFAOYSA-N
XLogP12.73
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole?
The IUPAC name of 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole (CID 89298143) is 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole.
What is the SMILES notation for 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole?
The canonical SMILES for 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole is C1=c2c(n(-c3ccc4cc5oc6ccc7c8cc(-n9c%10ccccc%10c%10ccccc%109)ccc8cc8oc9ccc(c4c3)c5c9-c6c87)c3ccccc23)=CCC1.
What is the InChIKey of 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole?
The InChIKey is HCESNLJGZAZJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O2/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)53(41)31-19-17-29-25-47-49-37(39(29)27-31)21-23-45-51(49)52-46(55-47)24-22-38-40-28-32(20-18-30(40)26-48(56-45)50(38)52)54-43-15-7-3-11-35(43)36-12-4-8-16-44(36)54/h1-3,5-7,9-28H,4,8H2.
What are the key properties of 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole?
9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole has a molecular weight of 714.82 g/mol, XLogP of 12.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[22-(2,3-dihydrocarbazol-9-yl)-16,30-dioxaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3,5,7,9,11,13,17(29),18,20,22,24,26-tetradecaen-9-yl]carbazole is sourced from PubChem (CID 89298143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).