13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

C59H38N4 — CID 162473012

IUPAC13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4c5c6ccccc6c6ccccc6c5ccc43)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21
InChIInChI=1S/C59H38N4/c1-59(2)47-26-14-12-25-45(47)57-55(59)56(36-29-31-49-46(34-36)42-23-13-15-27-48(42)62(49)37-17-4-3-5-18-37)60-58(61-57)63-50-32-28-35-16-6-7-19-38(35)53(50)54-51(63)33-30-44-41-22-9-8-20-39(41)40-21-10-11-24-43(40)52(44)54/h3-34H,1-2H3
InChIKeyUBEGLKFHVLDYSC-UHFFFAOYSA-N
MW802.98 g/mol
LogP15.26
Rot. Bonds3

About 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (PubChem CID 162473012) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
PubChem CID162473012
Molecular FormulaC59H38N4
Molecular Weight802.98 g/mol
Exact Mass802.31
IUPAC Name13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4c5c6ccccc6c6ccccc6c5ccc43)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21
InChIInChI=1S/C59H38N4/c1-59(2)47-26-14-12-25-45(47)57-55(59)56(36-29-31-49-46(34-36)42-23-13-15-27-48(42)62(49)37-17-4-3-5-18-37)60-58(61-57)63-50-32-28-35-16-6-7-19-38(35)53(50)54-51(63)33-30-44-41-22-9-8-20-39(41)40-21-10-11-24-43(40)52(44)54/h3-34H,1-2H3
InChIKeyUBEGLKFHVLDYSC-UHFFFAOYSA-N
XLogP15.26
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

5-[5,5-dimethyl-4-(9-phenylcarbazol-2-yl)indeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 137433938
11-(5,5-dimethyl-4-phenylindeno[1,2-d]pyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 130333933
2-(3-carbazol-9-ylphenyl)-5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidine
CID 118100168
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518
13-[9,9-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472832
5,5-dimethyl-4-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(3-phenylphenyl)indeno[1,2-d]pyrimidine
CID 118100275
22,22-dimethyl-14-phenyl-5-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3(8),4,6,11,15(23),16,18,20-decaene
CID 90270374
12-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 71109102
7,7-dimethyl-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[e]perimidine
CID 147523957
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
17-(9-phenylcarbazol-3-yl)-23-(4-phenylphenanthro[9,10-d]pyrimidin-2-yl)-23-azahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5(22),6(15),7,9,11,13,16,18,20-undecaene
CID 171044115
13-[1-(9-phenylcarbazol-3-yl)benzo[f]quinazolin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472926

Frequently Asked Questions

What is the IUPAC name of 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (CID 162473012) is 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4c5c6ccccc6c6ccccc6c5ccc43)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c21.
What is the InChIKey of 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The InChIKey is UBEGLKFHVLDYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-59(2)47-26-14-12-25-45(47)57-55(59)56(36-29-31-49-46(34-36)42-23-13-15-27-48(42)62(49)37-17-4-3-5-18-37)60-58(61-57)63-50-32-28-35-16-6-7-19-38(35)53(50)54-51(63)33-30-44-41-22-9-8-20-39(41)40-21-10-11-24-43(40)52(44)54/h3-34H,1-2H3.
What are the key properties of 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 802.98 g/mol, XLogP of 15.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 162473012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).