5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C50H33N3 — CID 58038053

IUPAC5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5ccccc5n(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)c4c4ccccc34)cc21
InChIInChI=1S/C50H33N3/c1-50(2)42-18-8-5-14-33(42)34-25-23-30(27-43(34)50)39-29-41-36-16-7-10-20-45(36)52(48(41)37-17-4-3-13-32(37)39)31-24-26-38-40(28-31)35-15-6-11-21-46(35)53-47-22-12-9-19-44(47)51-49(38)53/h3-29H,1-2H3
InChIKeyKUTIKIXICRDMOJ-UHFFFAOYSA-N
MW675.84 g/mol
LogP13.02
Rot. Bonds2

About 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 58038053) has the molecular formula C50H33N3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID58038053
Molecular FormulaC50H33N3
Molecular Weight675.84 g/mol
Exact Mass675.27
IUPAC Name5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc4c5ccccc5n(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)c4c4ccccc34)cc21
InChIInChI=1S/C50H33N3/c1-50(2)42-18-8-5-14-33(42)34-25-23-30(27-43(34)50)39-29-41-36-16-7-10-20-45(36)52(48(41)37-17-4-3-13-32(37)39)31-24-26-38-40(28-31)35-15-6-11-21-46(35)53-47-22-12-9-19-44(47)51-49(38)53/h3-29H,1-2H3
InChIKeyKUTIKIXICRDMOJ-UHFFFAOYSA-N
XLogP13.02
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 58038053) is 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC1(C)c2ccccc2-c2ccc(-c3cc4c5ccccc5n(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)c4c4ccccc34)cc21.
What is the InChIKey of 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is KUTIKIXICRDMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3/c1-50(2)42-18-8-5-14-33(42)34-25-23-30(27-43(34)50)39-29-41-36-16-7-10-20-45(36)52(48(41)37-17-4-3-13-32(37)39)31-24-26-38-40(28-31)35-15-6-11-21-46(35)53-47-22-12-9-19-44(47)51-49(38)53/h3-29H,1-2H3.
What are the key properties of 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 675.84 g/mol, XLogP of 13.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(9,9-dimethylfluoren-2-yl)benzo[a]carbazol-11-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 58038053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).