9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide

C71H52N4 — CID 167044016

IUPAC9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide
SMILESCN/C(=N\C(=N/Cc1cc2ccccc2c2ccccc12)c1ccc(N2C3=Cc4ccccc4CC3c3cc4c(cc32)CCC=C4)c2c1C1CC1c1c-2ccc2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C71H52N4/c1-72-70(63-37-48-22-8-10-24-51(48)55-28-14-15-29-56(55)63)74-71(73-41-49-34-47-21-7-9-23-50(47)54-27-13-12-25-52(49)54)58-32-33-64(69-57-31-30-42-16-6-11-26-53(42)67(57)61-40-62(61)68(58)69)75-65-38-45-19-4-2-17-43(45)35-59(65)60-36-44-18-3-5-20-46(44)39-66(60)75/h2-4,6-19,21-34,36-39,59,61-62H,5,20,35,40-41H2,1H3,(H,72,73,74)
InChIKeyIMNNEAYKZOBQCP-UHFFFAOYSA-N
MW961.23 g/mol
LogP17.11
Rot. Bonds5

About 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide

9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide (PubChem CID 167044016) has the molecular formula C71H52N4 and a molecular weight of 961.23 g/mol. Its IUPAC name is 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide.

Molecular Properties

Compound Name9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide
PubChem CID167044016
Molecular FormulaC71H52N4
Molecular Weight961.23 g/mol
Exact Mass960.42
IUPAC Name9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide
SMILESCN/C(=N\C(=N/Cc1cc2ccccc2c2ccccc12)c1ccc(N2C3=Cc4ccccc4CC3c3cc4c(cc32)CCC=C4)c2c1C1CC1c1c-2ccc2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C71H52N4/c1-72-70(63-37-48-22-8-10-24-51(48)55-28-14-15-29-56(55)63)74-71(73-41-49-34-47-21-7-9-23-50(47)54-27-13-12-25-52(49)54)58-32-33-64(69-57-31-30-42-16-6-11-26-53(42)67(57)61-40-62(61)68(58)69)75-65-38-45-19-4-2-17-43(45)35-59(65)60-36-44-18-3-5-20-46(44)39-66(60)75/h2-4,6-19,21-34,36-39,59,61-62H,5,20,35,40-41H2,1H3,(H,72,73,74)
InChIKeyIMNNEAYKZOBQCP-UHFFFAOYSA-N
XLogP17.11
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.23
LogP ≤ 517.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide?
The IUPAC name of 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide (CID 167044016) is 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide.
What is the SMILES notation for 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide?
The canonical SMILES for 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide is CN/C(=N\C(=N/Cc1cc2ccccc2c2ccccc12)c1ccc(N2C3=Cc4ccccc4CC3c3cc4c(cc32)CCC=C4)c2c1C1CC1c1c-2ccc2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide?
The InChIKey is IMNNEAYKZOBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H52N4/c1-72-70(63-37-48-22-8-10-24-51(48)55-28-14-15-29-56(55)63)74-71(73-41-49-34-47-21-7-9-23-50(47)54-27-13-12-25-52(49)54)58-32-33-64(69-57-31-30-42-16-6-11-26-53(42)67(57)61-40-62(61)68(58)69)75-65-38-45-19-4-2-17-43(45)35-59(65)60-36-44-18-3-5-20-46(44)39-66(60)75/h2-4,6-19,21-34,36-39,59,61-62H,5,20,35,40-41H2,1H3,(H,72,73,74).
What are the key properties of 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide?
9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide has a molecular weight of 961.23 g/mol, XLogP of 17.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),4,6,8,10,14,18,20-octaen-12-yl)-N-[methylamino(phenanthren-9-yl)methylidene]-N'-(phenanthren-9-ylmethyl)pentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene-6-carboximidamide is sourced from PubChem (CID 167044016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).